[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium

C17H34NO4+ — CID 156960940

IUPAC[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H33NO4/c1-14(2)10-8-6-7-9-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3/p+1
InChIKeyOJZLZSJXFRRGAL-UHFFFAOYSA-O
MW316.46 g/mol
LogP3.08
Rot. Bonds12

About [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium (PubChem CID 156960940) has the molecular formula C17H34NO4+ and a molecular weight of 316.46 g/mol. Its IUPAC name is [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
PubChem CID156960940
Molecular FormulaC17H34NO4+
Molecular Weight316.46 g/mol
Exact Mass316.25
IUPAC Name[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
SMILESCC(C)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H33NO4/c1-14(2)10-8-6-7-9-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3/p+1
InChIKeyOJZLZSJXFRRGAL-UHFFFAOYSA-O
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.08
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-(8-methylnonanoyloxy)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-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011
[3-carboxy-2-(22-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961353
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(17-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961189
[3-carboxy-2-(9-methylpentacosanoyloxy)propyl]-trimethylazanium
CID 156961385
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(10-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961025
[3-carboxy-2-(7-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961195

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium (CID 156960940) is [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium is CC(C)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium?
The InChIKey is OJZLZSJXFRRGAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H33NO4/c1-14(2)10-8-6-7-9-11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium has a molecular weight of 316.46 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156960940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).