1,2-Dibutyryl-sn-glycero-3-phosphocholine

• CAS: 3355-26-8
• Catalog Number: ACM3355268
• Category: Other Products
• Molecular Weight: 397.4
• Molecular Formula: C16H32NO8P
• Synonyms: Dibutyryl lecithin
• IUPAC Name: [(2R)-2,3-Di(butanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
• Canonical SMILES: CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
• InChI: InChI=1S/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3/t14-/m1/s1
• InChI Key: QIJYAMAPPUXBSC-CQSZACIVSA-N
• Complexity: 469
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 1
• Exact Mass: 397.18655398
• Hazard Statements: F: Flammable;T: Toxic
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Heavy Atom Count: 26
• Hydrogen Bond Acceptor Count: 8
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
• Monoisotopic Mass: 397.18655398
• Physical State: Powder
• Rotatable Bond Count: 16
• Safety Description: 53-7-16-23-36/37/39-45
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 111 Ų

Custom Q&A

What is the Canonical SMILES of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Canonical SMILES: CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

What is the molecular weight of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Molecular Weight: 397.40 g/mol

What is the IUPAC Name of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

IUPAC Name: [(2R)-2,3-di(butanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

How many hydrogen bond acceptors are there in 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Hydrogen Bond Acceptor Count: 8

What is the CAS number of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

CAS: 3355-26-8

What is the Computed Properties Rotatable Bond Count of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Rotatable Bond Count: 16

What is the Monoisotopic Mass of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Monoisotopic Mass: 397.18655398

What are some alternate names for 1,2-Dibutyryl-sn-glycero-3-phosphocholine provided by the Depositor-Supplied Synonyms?

Alternate names: Dibutanoyllecithin, Dibutyryl lecithin, Dibutyrylphosphatidylcholine, 2,3-Bis(butyryloxy)propyl (2-(trimethylammonio)ethyl) phosphate

How many heavy atoms are there in the chemical structure of 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

Heavy Atom Count: 26

What is the UNII number for 1,2-Dibutyryl-sn-glycero-3-phosphocholine?

UNII: KB699DH10E