[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium

C23H42NO4+ — CID 156908016

IUPAC[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/p+1/b8-7-,11-10-/t21-/m1/s1
InChIKeyCMVGCHSJDXKPBB-ROVXQSMVSA-O
MW396.59 g/mol
LogP5.11
Rot. Bonds17

About [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium (PubChem CID 156908016) has the molecular formula C23H42NO4+ and a molecular weight of 396.59 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
PubChem CID156908016
Molecular FormulaC23H42NO4+
Molecular Weight396.59 g/mol
Exact Mass396.31
IUPAC Name[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/p+1/b8-7-,11-10-/t21-/m1/s1
InChIKeyCMVGCHSJDXKPBB-ROVXQSMVSA-O
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Oleoyllevocarnitine
CID 46907933
cis-5-Tetradecenoylcarnitine
CID 22833575
Elaidic carnitine
CID 53477837
9-Decenoylcarnitine
CID 53481651
Linoleoylcarnitine
CID 6450015
[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6912389
[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 46907934
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(((9Z)-1-oxo-9-octadecen-1-yl)oxy)-, inner salt
CID 6441392
3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate
CID 53477834
[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
CID 156907996
cis-9-Hexadecenoylcarnitine Inner
CID 156908005
(5E)-tetradecenoyl-L-carnitine
CID 71772400

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium (CID 156908016) is [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium?
The InChIKey is CMVGCHSJDXKPBB-ROVXQSMVSA-O. The full InChI is InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/p+1/b8-7-,11-10-/t21-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium has a molecular weight of 396.59 g/mol, XLogP of 5.11, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156908016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).