(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride

C17H34ClNO4 — CID 24802062

IUPAC(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H
InChIKeyKETNUEKCBCWXCU-UHFFFAOYSA-N
MW351.92 g/mol
LogP0.22
Rot. Bonds13

About (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride

(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride (PubChem CID 24802062) has the molecular formula C17H34ClNO4 and a molecular weight of 351.92 g/mol. Its IUPAC name is (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
PubChem CID24802062
Molecular FormulaC17H34ClNO4
Molecular Weight351.92 g/mol
Exact Mass351.22
IUPAC Name(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H
InChIKeyKETNUEKCBCWXCU-UHFFFAOYSA-N
XLogP0.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 50.22
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

[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride (CID 24802062) is (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride is CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride?
The InChIKey is KETNUEKCBCWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H.
What are the key properties of (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride?
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride has a molecular weight of 351.92 g/mol, XLogP of 0.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 24802062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).