[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium

C27H54NO4+ — CID 156961161

IUPAC[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCC(C)CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H53NO4/c1-6-7-8-16-19-24(2)20-17-14-12-10-9-11-13-15-18-21-27(31)32-25(22-26(29)30)23-28(3,4)5/h24-25H,6-23H2,1-5H3/p+1
InChIKeySBBMIWCERPGWRS-UHFFFAOYSA-O
MW456.73 g/mol
LogP6.98
Rot. Bonds22

About [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium (PubChem CID 156961161) has the molecular formula C27H54NO4+ and a molecular weight of 456.73 g/mol. Its IUPAC name is [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
PubChem CID156961161
Molecular FormulaC27H54NO4+
Molecular Weight456.73 g/mol
Exact Mass456.40
IUPAC Name[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCC(C)CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C27H53NO4/c1-6-7-8-16-19-24(2)20-17-14-12-10-9-11-13-15-18-21-27(31)32-25(22-26(29)30)23-28(3,4)5/h24-25H,6-23H2,1-5H3/p+1
InChIKeySBBMIWCERPGWRS-UHFFFAOYSA-O
XLogP6.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(7-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961195
[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039
[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961025
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium (CID 156961161) is [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium is CCCCCCC(C)CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium?
The InChIKey is SBBMIWCERPGWRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53NO4/c1-6-7-8-16-19-24(2)20-17-14-12-10-9-11-13-15-18-21-27(31)32-25(22-26(29)30)23-28(3,4)5/h24-25H,6-23H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium has a molecular weight of 456.73 g/mol, XLogP of 6.98, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).