[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium

C23H46NO4+ — CID 140592483

IUPAC[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28,20-21(25)26)22(27)24(2,3)4/h10-11,22,27-28H,5-9,12-20H2,1-4H3/p+1/b11-10-/t22?,23-/m1/s1
InChIKeyCWYCZDPDILQEBF-VEZXRPSUSA-O
MW400.62 g/mol
LogP4.86
Rot. Bonds18

About [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium

[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium (PubChem CID 140592483) has the molecular formula C23H46NO4+ and a molecular weight of 400.62 g/mol. Its IUPAC name is [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
PubChem CID140592483
Molecular FormulaC23H46NO4+
Molecular Weight400.62 g/mol
Exact Mass400.34
IUPAC Name[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28,20-21(25)26)22(27)24(2,3)4/h10-11,22,27-28H,5-9,12-20H2,1-4H3/p+1/b11-10-/t22?,23-/m1/s1
InChIKeyCWYCZDPDILQEBF-VEZXRPSUSA-O
XLogP4.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
CID 140592476
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
CID 129115111
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
CID 10621731
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
CID 123551040
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium?
The IUPAC name of [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium (CID 140592483) is [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium.
What is the SMILES notation for [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium?
The canonical SMILES for [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium is CCCCCC/C=C\CCCCCCCC[C@@](O)(CC(=O)O)C(O)[N+](C)(C)C.
What is the InChIKey of [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium?
The InChIKey is CWYCZDPDILQEBF-VEZXRPSUSA-O. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28,20-21(25)26)22(27)24(2,3)4/h10-11,22,27-28H,5-9,12-20H2,1-4H3/p+1/b11-10-/t22?,23-/m1/s1.
What are the key properties of [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium?
[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium has a molecular weight of 400.62 g/mol, XLogP of 4.86, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium is sourced from PubChem (CID 140592483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).