[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium

C26H49N2O3+ — CID 87357212

IUPAC[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H48N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h11-12,14-15,23,25H,6-10,13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1/b12-11-,15-14-
InChIKeySPJAUSSQSCECCS-HDXUUTQWSA-O
MW437.69 g/mol
LogP5.85
Rot. Bonds19

About [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium

[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium (PubChem CID 87357212) has the molecular formula C26H49N2O3+ and a molecular weight of 437.69 g/mol. Its IUPAC name is [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium
PubChem CID87357212
Molecular FormulaC26H49N2O3+
Molecular Weight437.69 g/mol
Exact Mass437.37
IUPAC Name[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H48N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h11-12,14-15,23,25H,6-10,13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1/b12-11-,15-14-
InChIKeySPJAUSSQSCECCS-HDXUUTQWSA-O
XLogP5.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 55.85
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 [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-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

[1-carboxy-2-(octadec-9-enoylamino)butyl]-trimethylazanium
CID 54201231
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(13Z,16Z)-N-(1,3-dihydroxyoctacosan-2-yl)octacosa-13,16-dienamide
CID 138214219
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
CID 138141316
(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
CID 138154176
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
CID 138187904
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
CID 138195812

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium (CID 87357212) is [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium?
The InChIKey is SPJAUSSQSCECCS-HDXUUTQWSA-O. The full InChI is InChI=1S/C26H48N2O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-23(7-2)25(26(30)31)28(3,4)5/h11-12,14-15,23,25H,6-10,13,16-22H2,1-5H3,(H-,27,29,30,31)/p+1/b12-11-,15-14-.
What are the key properties of [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium?
[1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium has a molecular weight of 437.69 g/mol, XLogP of 5.85, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butyl]-trimethylazanium is sourced from PubChem (CID 87357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).