1-carboxynonadec-10-enyl(trimethyl)azanium

C23H46NO2+ — CID 54403450

IUPAC1-carboxynonadec-10-enyl(trimethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H45NO2/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/h12-13,22H,5-11,14-21H2,1-4H3/p+1
InChIKeyVPAYGPUWCGCWKM-UHFFFAOYSA-O
MW368.63 g/mol
LogP6.57
Rot. Bonds18

About 1-carboxynonadec-10-enyl(trimethyl)azanium

1-carboxynonadec-10-enyl(trimethyl)azanium (PubChem CID 54403450) has the molecular formula C23H46NO2+ and a molecular weight of 368.63 g/mol. Its IUPAC name is 1-carboxynonadec-10-enyl(trimethyl)azanium.

Molecular Properties

Compound Name1-carboxynonadec-10-enyl(trimethyl)azanium
PubChem CID54403450
Molecular FormulaC23H46NO2+
Molecular Weight368.63 g/mol
Exact Mass368.35
IUPAC Name1-carboxynonadec-10-enyl(trimethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H45NO2/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/h12-13,22H,5-11,14-21H2,1-4H3/p+1
InChIKeyVPAYGPUWCGCWKM-UHFFFAOYSA-O
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.57
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

13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
9-Octadecenoic acid (9Z)-, compd. with N,N-diethylethanamine (1:1)
CID 6441319
Dimethyl lauramine oleate
CID 44148102
(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
CID 46852953
(2S)-1-[(Z)-octadec-9-enoyl]piperidine-2-carboxylic acid
CID 145970431
N,N-dimethylcyclohexanamine;octadec-9-enoic acid
CID 103236
Cyclohexylamine, N,N-dimethyl-, oleate
CID 6436977
2-(Amino)oleic acid
CID 6441701
Einecs 289-507-8
CID 129011852
9-Octadecenoic acid (9Z)-, compd. with N,N-dimethyl-1-octadecanamine (1:1)
CID 6437749
9-Octadecenoic acid (9Z)-, compd. with N,N-dimethyl-1-hexadecanamine (1:1)
CID 6437984
2-Aminooctadec-9-enoic acid
CID 171523

Frequently Asked Questions

What is the IUPAC name of 1-carboxynonadec-10-enyl(trimethyl)azanium?
The IUPAC name of 1-carboxynonadec-10-enyl(trimethyl)azanium (CID 54403450) is 1-carboxynonadec-10-enyl(trimethyl)azanium.
What is the SMILES notation for 1-carboxynonadec-10-enyl(trimethyl)azanium?
The canonical SMILES for 1-carboxynonadec-10-enyl(trimethyl)azanium is CCCCCCCCC=CCCCCCCCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of 1-carboxynonadec-10-enyl(trimethyl)azanium?
The InChIKey is VPAYGPUWCGCWKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45NO2/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/h12-13,22H,5-11,14-21H2,1-4H3/p+1.
What are the key properties of 1-carboxynonadec-10-enyl(trimethyl)azanium?
1-carboxynonadec-10-enyl(trimethyl)azanium has a molecular weight of 368.63 g/mol, XLogP of 6.57, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxynonadec-10-enyl(trimethyl)azanium is sourced from PubChem (CID 54403450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).