[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium

C23H44NO2+ — CID 90425088

IUPAC[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4/h9-10,12-13,22H,5-8,11,14-21H2,1-4H3/p+1/b10-9-,13-12-
InChIKeyKLFBYCJWBSSJQH-UTJQPWESSA-O
MW366.61 g/mol
LogP6.35
Rot. Bonds17

About [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium

[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium (PubChem CID 90425088) has the molecular formula C23H44NO2+ and a molecular weight of 366.61 g/mol. Its IUPAC name is [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium
PubChem CID90425088
Molecular FormulaC23H44NO2+
Molecular Weight366.61 g/mol
Exact Mass366.34
IUPAC Name[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4/h9-10,12-13,22H,5-8,11,14-21H2,1-4H3/p+1/b10-9-,13-12-
InChIKeyKLFBYCJWBSSJQH-UTJQPWESSA-O
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
[1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138273535
[1-carboxy-3-[2-pentacosanoyloxy-3-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134785665
[1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134770753
[3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 138234250
[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138116883
[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-pentadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138197282
[1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium
CID 138132549
[1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
CID 138119511
[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134723844
[1-carboxy-3-[2-decanoyloxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134762588

Frequently Asked Questions

What is the IUPAC name of [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium?
The IUPAC name of [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium (CID 90425088) is [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium.
What is the SMILES notation for [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium?
The canonical SMILES for [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium?
The InChIKey is KLFBYCJWBSSJQH-UTJQPWESSA-O. The full InChI is InChI=1S/C23H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4/h9-10,12-13,22H,5-8,11,14-21H2,1-4H3/p+1/b10-9-,13-12-.
What are the key properties of [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium?
[(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium has a molecular weight of 366.61 g/mol, XLogP of 6.35, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(10Z,13Z)-1-carboxynonadeca-10,13-dienyl]-trimethylazanium is sourced from PubChem (CID 90425088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).