1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium

C42H80NO4+ — CID 90903951

IUPAC1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-38-40(43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1
InChIKeyUZWMMDLLJGXMOJ-UHFFFAOYSA-N
MW663.11 g/mol
LogP12.57
Rot. Bonds35

About 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium

1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium (PubChem CID 90903951) has the molecular formula C42H80NO4+ and a molecular weight of 663.11 g/mol. Its IUPAC name is 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium.

Molecular Properties

Compound Name1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
PubChem CID90903951
Molecular FormulaC42H80NO4+
Molecular Weight663.11 g/mol
Exact Mass662.61
IUPAC Name1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-38-40(43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1
InChIKeyUZWMMDLLJGXMOJ-UHFFFAOYSA-N
XLogP12.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,3-di(octadec-9-enoyloxy)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

3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
3-aminobutyl (Z)-octadec-9-enoate
CID 174875547
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The IUPAC name of 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium (CID 90903951) is 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium.
What is the SMILES notation for 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The canonical SMILES for 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)OCCC(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The InChIKey is UZWMMDLLJGXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-38-40(43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1.
What are the key properties of 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium has a molecular weight of 663.11 g/mol, XLogP of 12.57, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium is sourced from PubChem (CID 90903951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).