3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium

C24H49N2O2+ — CID 91586213

IUPAC3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C24H48N2O2/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeyNYGFQRKIKKRNLC-HSZRJFAPSA-O
MW397.67 g/mol
LogP5.21
Rot. Bonds19

About 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium

3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium (PubChem CID 91586213) has the molecular formula C24H49N2O2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
PubChem CID91586213
Molecular FormulaC24H49N2O2+
Molecular Weight397.67 g/mol
Exact Mass397.38
IUPAC Name3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C24H48N2O2/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeyNYGFQRKIKKRNLC-HSZRJFAPSA-O
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 55.21
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 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium 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

(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
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-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
CID 88813231
2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
hydroxy-[3-[[(E)-1-hydroxy-18-oxo-18-[3-(trimethylazaniumyl)propylamino]octadec-9-enyl]amino]propyl]-dimethylazanium
CID 163969534
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
CID 175883907
CID 175883907

Frequently Asked Questions

What is the IUPAC name of 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium (CID 91586213) is 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium?
The InChIKey is NYGFQRKIKKRNLC-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H48N2O2/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3/p+1/t23-/m1/s1.
What are the key properties of 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium?
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium has a molecular weight of 397.67 g/mol, XLogP of 5.21, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 91586213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).