(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium

C23H46NO3+ — CID 123551040

IUPAC(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
SMILESCCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)22(25)20-24(2,3)4/h10-11,21-22,25H,5-9,12-20H2,1-4H3/p+1
InChIKeyYFSHIIPCOZQDLD-UHFFFAOYSA-O
MW384.63 g/mol
LogP5.40
Rot. Bonds18

About (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium

(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium (PubChem CID 123551040) has the molecular formula C23H46NO3+ and a molecular weight of 384.63 g/mol. Its IUPAC name is (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
PubChem CID123551040
Molecular FormulaC23H46NO3+
Molecular Weight384.63 g/mol
Exact Mass384.35
IUPAC Name(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
SMILESCCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)22(25)20-24(2,3)4/h10-11,21-22,25H,5-9,12-20H2,1-4H3/p+1
InChIKeyYFSHIIPCOZQDLD-UHFFFAOYSA-O
XLogP5.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.40
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'}

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Related Compounds

(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
CID 171905994
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
CID 162821800
(Z,2R)-2-[(1S)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
CID 135593155
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium (CID 123551040) is (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium is CCCCCCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium?
The InChIKey is YFSHIIPCOZQDLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(26)27)22(25)20-24(2,3)4/h10-11,21-22,25H,5-9,12-20H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium?
(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium has a molecular weight of 384.63 g/mol, XLogP of 5.40, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium is sourced from PubChem (CID 123551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).