benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium

C32H57N2O2+ — CID 88813231

IUPACbenzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)NCCC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C32H56N2O2/c1-4-7-8-18-24-31(35)25-19-13-11-9-10-12-14-20-26-32(36)33-27-21-28-34(5-2,6-3)29-30-22-16-15-17-23-30/h13,15-17,19,22-23,31,35H,4-12,14,18,20-21,24-29H2,1-3H3/p+1/b19-13-
InChIKeyDHBDBXQNVYUZKT-UYRXBGFRSA-O
MW501.82 g/mol
LogP7.56
Rot. Bonds23

About benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium

benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium (PubChem CID 88813231) has the molecular formula C32H57N2O2+ and a molecular weight of 501.82 g/mol. Its IUPAC name is benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
PubChem CID88813231
Molecular FormulaC32H57N2O2+
Molecular Weight501.82 g/mol
Exact Mass501.44
IUPAC Namebenzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)NCCC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C32H56N2O2/c1-4-7-8-18-24-31(35)25-19-13-11-9-10-12-14-20-26-32(36)33-27-21-28-34(5-2,6-3)29-30-22-16-15-17-23-30/h13,15-17,19,22-23,31,35H,4-12,14,18,20-21,24-29H2,1-3H3/p+1/b19-13-
InChIKeyDHBDBXQNVYUZKT-UYRXBGFRSA-O
XLogP7.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
CID 53427633
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
benzyl-diethyl-(2-hydroxytetradecyl)azanium
CID 71328977
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
(E)-1-phenyldodec-5-en-3-ol
CID 15370002

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium?
The IUPAC name of benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium (CID 88813231) is benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium.
What is the SMILES notation for benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium?
The canonical SMILES for benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium is CCCCCCC(O)C/C=C\CCCCCCCC(=O)NCCC[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium?
The InChIKey is DHBDBXQNVYUZKT-UYRXBGFRSA-O. The full InChI is InChI=1S/C32H56N2O2/c1-4-7-8-18-24-31(35)25-19-13-11-9-10-12-14-20-26-32(36)33-27-21-28-34(5-2,6-3)29-30-22-16-15-17-23-30/h13,15-17,19,22-23,31,35H,4-12,14,18,20-21,24-29H2,1-3H3/p+1/b19-13-.
What are the key properties of benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium?
benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium has a molecular weight of 501.82 g/mol, XLogP of 7.56, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium is sourced from PubChem (CID 88813231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).