[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride

C19H38ClNO4 — CID 46853596

IUPAC[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H/t17-;/m0./s1
InChIKeyPDBBUDRTWRVCFN-LMOVPXPDSA-N
MW379.97 g/mol
LogP1.00
Rot. Bonds15

About [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride

[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride (PubChem CID 46853596) has the molecular formula C19H38ClNO4 and a molecular weight of 379.97 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
PubChem CID46853596
Molecular FormulaC19H38ClNO4
Molecular Weight379.97 g/mol
Exact Mass379.25
IUPAC Name[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H/t17-;/m0./s1
InChIKeyPDBBUDRTWRVCFN-LMOVPXPDSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.97
LogP ≤ 51.00
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'}

Analyze [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
(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-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride?
The IUPAC name of [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride (CID 46853596) is [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride?
The canonical SMILES for [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride is CCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride?
The InChIKey is PDBBUDRTWRVCFN-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H/t17-;/m0./s1.
What are the key properties of [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride?
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride has a molecular weight of 379.97 g/mol, XLogP of 1.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 46853596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).