(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium

C21H42NO4+ — CID 3413344

IUPAC(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1
InChIKeyPSHXNVGSVNEJBD-UHFFFAOYSA-O
MW372.57 g/mol
LogP4.78
Rot. Bonds17

About (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium

(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium (PubChem CID 3413344) has the molecular formula C21H42NO4+ and a molecular weight of 372.57 g/mol. Its IUPAC name is (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
PubChem CID3413344
Molecular FormulaC21H42NO4+
Molecular Weight372.57 g/mol
Exact Mass372.31
IUPAC Name(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1
InChIKeyPSHXNVGSVNEJBD-UHFFFAOYSA-O
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.78
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

[(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
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[(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-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium (CID 3413344) is (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium is CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium?
The InChIKey is PSHXNVGSVNEJBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium?
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium has a molecular weight of 372.57 g/mol, XLogP of 4.78, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium is sourced from PubChem (CID 3413344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).