[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium

C22H44NO4+ — CID 156961039

IUPAC[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-19(2)15-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3/p+1
InChIKeyGAANNDFPHQBFBS-UHFFFAOYSA-O
MW386.60 g/mol
LogP5.03
Rot. Bonds17

About [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium (PubChem CID 156961039) has the molecular formula C22H44NO4+ and a molecular weight of 386.60 g/mol. Its IUPAC name is [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
PubChem CID156961039
Molecular FormulaC22H44NO4+
Molecular Weight386.60 g/mol
Exact Mass386.33
IUPAC Name[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-19(2)15-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3/p+1
InChIKeyGAANNDFPHQBFBS-UHFFFAOYSA-O
XLogP5.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 55.03
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 [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium 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-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[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-(10-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961025
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium (CID 156961039) is [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium is CCCCCCCCCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium?
The InChIKey is GAANNDFPHQBFBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-19(2)15-16-22(26)27-20(17-21(24)25)18-23(3,4)5/h19-20H,6-18H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium has a molecular weight of 386.60 g/mol, XLogP of 5.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156961039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).