4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium

C23H38NO5+ — CID 10347073

IUPAC4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium
SMILESCOc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCCC1CCCC1
InChIInChI=1S/C23H38NO5/c1-24(2,3)13-8-9-14-29-23(25)19-16-20(26-4)22(21(17-19)27-5)28-15-12-18-10-6-7-11-18/h16-18H,6-15H2,1-5H3/q+1
InChIKeyHILKWYAMELDRBU-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.31
Rot. Bonds12

About 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium

4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium (PubChem CID 10347073) has the molecular formula C23H38NO5+ and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium.

Molecular Properties

Compound Name4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium
PubChem CID10347073
Molecular FormulaC23H38NO5+
Molecular Weight408.56 g/mol
Exact Mass408.27
IUPAC Name4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium
SMILESCOc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCCC1CCCC1
InChIInChI=1S/C23H38NO5/c1-24(2,3)13-8-9-14-29-23(25)19-16-20(26-4)22(21(17-19)27-5)28-15-12-18-10-6-7-11-18/h16-18H,6-15H2,1-5H3/q+1
InChIKeyHILKWYAMELDRBU-UHFFFAOYSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium?
The IUPAC name of 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium (CID 10347073) is 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium.
What is the SMILES notation for 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium?
The canonical SMILES for 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium is COc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OCCC1CCCC1.
What is the InChIKey of 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium?
The InChIKey is HILKWYAMELDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO5/c1-24(2,3)13-8-9-14-29-23(25)19-16-20(26-4)22(21(17-19)27-5)28-15-12-18-10-6-7-11-18/h16-18H,6-15H2,1-5H3/q+1.
What are the key properties of 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium?
4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium has a molecular weight of 408.56 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoyl]oxybutyl-trimethylazanium is sourced from PubChem (CID 10347073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).