3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium

C26H28NO6+ — CID 22725953

IUPAC3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium
SMILESCOc1ccc([N+](CCCOC(=O)COCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO6/c1-31-24-15-13-23(14-16-24)27(21-9-4-2-5-10-21,22-11-6-3-7-12-22)17-8-18-33-26(30)20-32-19-25(28)29/h2-7,9-16H,8,17-20H2,1H3/p+1
InChIKeyMMEGVQRVOVIPLN-UHFFFAOYSA-O
MW450.51 g/mol
LogP4.70
Rot. Bonds12

About 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium

3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium (PubChem CID 22725953) has the molecular formula C26H28NO6+ and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium.

Molecular Properties

Compound Name3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium
PubChem CID22725953
Molecular FormulaC26H28NO6+
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium
SMILESCOc1ccc([N+](CCCOC(=O)COCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO6/c1-31-24-15-13-23(14-16-24)27(21-9-4-2-5-10-21,22-11-6-3-7-12-22)17-8-18-33-26(30)20-32-19-25(28)29/h2-7,9-16H,8,17-20H2,1H3/p+1
InChIKeyMMEGVQRVOVIPLN-UHFFFAOYSA-O
XLogP4.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium 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 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium?
The IUPAC name of 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium (CID 22725953) is 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium.
What is the SMILES notation for 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium?
The canonical SMILES for 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium is COc1ccc([N+](CCCOC(=O)COCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium?
The InChIKey is MMEGVQRVOVIPLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27NO6/c1-31-24-15-13-23(14-16-24)27(21-9-4-2-5-10-21,22-11-6-3-7-12-22)17-8-18-33-26(30)20-32-19-25(28)29/h2-7,9-16H,8,17-20H2,1H3/p+1.
What are the key properties of 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium?
3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium has a molecular weight of 450.51 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethoxy)acetyl]oxypropyl-(4-methoxyphenyl)-diphenylazanium is sourced from PubChem (CID 22725953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).