[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium

C19H36NO5+ — CID 156961900

IUPAC[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h17H,5-15H2,1-4H3/p+1
InChIKeyBSVXIHNWWDFVFF-UHFFFAOYSA-O
MW358.50 g/mol
LogP3.18
Rot. Bonds15

About [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium (PubChem CID 156961900) has the molecular formula C19H36NO5+ and a molecular weight of 358.50 g/mol. Its IUPAC name is [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium
PubChem CID156961900
Molecular FormulaC19H36NO5+
Molecular Weight358.50 g/mol
Exact Mass358.26
IUPAC Name[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h17H,5-15H2,1-4H3/p+1
InChIKeyBSVXIHNWWDFVFF-UHFFFAOYSA-O
XLogP3.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium (CID 156961900) is [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium is CCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium?
The InChIKey is BSVXIHNWWDFVFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h17H,5-15H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium has a molecular weight of 358.50 g/mol, XLogP of 3.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(3-oxododecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).