Hydroxy nefazodone dihydrochloride

CAS

98159-83-2

Catalog Number

ACM98159832

Category

Other Products

Molecular Weight

558.93

Molecular Formula

C₂₅H₃₄Cl₃N₅O₃

MSDS COA Spec Sheet

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Specification

Synonyms

2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-2,4-dihydro-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one Dihydrochloride;

IUPAC Name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(1-hydroxyethyl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

Canonical SMILES

CC(C1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl)O

InChI Key

VKGQYGXMUUBRBD-UHFFFAOYSA-N

Appearance

White Solid

Exact Mass

485.21900

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of hydroxy nefazodone dihydrochloride?

The molecular formula of hydroxy nefazodone dihydrochloride is C25H34Cl3N5O3.

What is the molecular weight of hydroxy nefazodone dihydrochloride?

The molecular weight of hydroxy nefazodone dihydrochloride is 558.9 g/mol.

What is the IUPAC name of hydroxy nefazodone dihydrochloride?

The IUPAC name of hydroxy nefazodone dihydrochloride is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1-hydroxypropyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;dihydrochloride.

What is the InChI of hydroxy nefazodone dihydrochloride?

The InChI of hydroxy nefazodone dihydrochloride is InChI=1S/C25H32ClN5O3.2ClH/c1-2-23-27-31(25(33)30(23)17-18-34-22-9-4-3-5-10-22)24(32)11-12-28-13-15-29(16-14-28)21-8-6-7-20(26)19-21;;/h3-10,19,24,32H,2,11-18H2,1H3;2*1H.

What is the InChIKey of hydroxy nefazodone dihydrochloride?

The InChIKey of hydroxy nefazodone dihydrochloride is OSCXNPVLECDOKB-UHFFFAOYSA-N.

What is the canonical SMILES of hydroxy nefazodone dihydrochloride?

The canonical SMILES of hydroxy nefazodone dihydrochloride is CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)C(CCN3CCN(CC3)C4=CC(=CC=C4)Cl)O.Cl.Cl.

What is the hydrogen bond donor count of hydroxy nefazodone dihydrochloride?

The hydrogen bond donor count of hydroxy nefazodone dihydrochloride is 3.

What is the hydrogen bond acceptor count of hydroxy nefazodone dihydrochloride?

The hydrogen bond acceptor count of hydroxy nefazodone dihydrochloride is 6.

How many rotatable bonds are there in hydroxy nefazodone dihydrochloride?

There are 10 rotatable bonds in hydroxy nefazodone dihydrochloride.

What is the topological polar surface area of hydroxy nefazodone dihydrochloride?

The topological polar surface area of hydroxy nefazodone dihydrochloride is 71.8?2.