3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate

C31H61NO4 — CID 156961320

IUPAC3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C31H61NO4/c1-6-7-8-17-20-23-28(2)24-21-18-15-13-11-9-10-12-14-16-19-22-25-31(35)36-29(26-30(33)34)27-32(3,4)5/h28-29H,6-27H2,1-5H3
InChIKeyVIHWUJDNYGTNET-UHFFFAOYSA-N
MW511.83 g/mol
LogP7.20
Rot. Bonds26

About 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156961320) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156961320
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C31H61NO4/c1-6-7-8-17-20-23-28(2)24-21-18-15-13-11-9-10-12-14-16-19-22-25-31(35)36-29(26-30(33)34)27-32(3,4)5/h28-29H,6-27H2,1-5H3
InChIKeyVIHWUJDNYGTNET-UHFFFAOYSA-N
XLogP7.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate 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-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354
3-(4-methylhexadecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961068
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
[3-carboxy-2-(13-methylnonadecanoyloxy)propyl]-trimethylazanium
CID 156961161
[3-carboxy-2-(11-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961367
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073

Frequently Asked Questions

What is the IUPAC name of 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156961320) is 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCC(C)CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is VIHWUJDNYGTNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-6-7-8-17-20-23-28(2)24-21-18-15-13-11-9-10-12-14-16-19-22-25-31(35)36-29(26-30(33)34)27-32(3,4)5/h28-29H,6-27H2,1-5H3.
What are the key properties of 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 511.83 g/mol, XLogP of 7.20, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).