3-Carboxypropyl triphenylphosphonium bromide

• CAS: 17857-14-6
• Catalog Number: ACM17857146-3
• Category: Bromine Series
• Molecular Weight: 429.29
• Molecular Formula: C22H22O2PBr
• Synonyms: (4-Hydroxy-4-oxobutyl)triphenylphosphonium bromide
• IUPAC Name: 3-carboxypropyl(triphenyl)phosphanium;bromide
• Canonical SMILES: C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• InChI: NKVJKVMGJABKHV-UHFFFAOYSA-N
• InChI Key: InChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H
• Melting Point: 244-247 °C(lit.)
• Appearance: Solid
• Application: (3-Carboxypropyl)triphenylphosphonium bromide is used as antimalarial agents, antimycobacterial agents,antifungal agents, inhibitors of protein tyrosine phosphatase.
• Complexity: 359
• Covalently-Bonded Unit Count: 2
• Exact Mass: 428.054g/mol
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 26
• Isomeric SMILES: C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• Monoisotopic Mass: 428.054g/mol
• Rotatable Bond Count: 7
• Topological Polar Surface Area: 37.3A^2

Custom Q&A

What is the chemical structure of 3-Carboxypropyl triphenylphosphonium bromide?

The chemical structure of 3-Carboxypropyl triphenylphosphonium bromide is represented by the formula C22H22BrO2P.

What is the CAS number of 3-Carboxypropyl triphenylphosphonium bromide?

The CAS number of 3-Carboxypropyl triphenylphosphonium bromide is 17857-14-6.

How many covalently-bonded units are present in the computed properties of 3-Carboxypropyl triphenylphosphonium bromide?

There are 2 covalently-bonded units present in the computed properties of 3-Carboxypropyl triphenylphosphonium bromide.

What is the molecular weight of 3-Carboxypropyl triphenylphosphonium bromide?

The molecular weight of 3-Carboxypropyl triphenylphosphonium bromide is 429.3 g/mol.

How many hydrogen bond acceptor counts are there in the computed properties of 3-Carboxypropyl triphenylphosphonium bromide?

There are 3 hydrogen bond acceptor counts in the computed properties of 3-Carboxypropyl triphenylphosphonium bromide.

What is the Canonical SMILES representation of 3-Carboxypropyl triphenylphosphonium bromide?

The Canonical SMILES representation of 3-Carboxypropyl triphenylphosphonium bromide is C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]

What is the InChIKey identifier for 3-Carboxypropyl triphenylphosphonium bromide?

The InChIKey identifier for 3-Carboxypropyl triphenylphosphonium bromide is NKVJKVMGJABKHV-UHFFFAOYSA-N.

What are some of the depositor-supplied synonyms for 3-Carboxypropyl triphenylphosphonium bromide?

Some of the depositor-supplied synonyms for 3-Carboxypropyl triphenylphosphonium bromide include (3-Carboxypropyl)triphenylphosphonium bromide, MFCD00274196, and SCHEMBL484781.

What is the topological polar surface area of 3-Carboxypropyl triphenylphosphonium bromide?

The topological polar surface area of 3-Carboxypropyl triphenylphosphonium bromide is 37.3.

What is the IUPAC name of 3-Carboxypropyl triphenylphosphonium bromide?

The IUPAC name of 3-Carboxypropyl triphenylphosphonium bromide is 3-carboxypropyl(triphenyl)phosphanium;bromide.