N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine

C21H28N4O+2 — CID 4871653

IUPACN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2
InChIKeyMESRNXHXQYJZCL-UHFFFAOYSA-P
MW352.48 g/mol
LogP1.29
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine

N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine (PubChem CID 4871653) has the molecular formula C21H28N4O+2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
PubChem CID4871653
Molecular FormulaC21H28N4O+2
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2
InChIKeyMESRNXHXQYJZCL-UHFFFAOYSA-P
XLogP1.29
TPSA45.37 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine 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 N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine (CID 4871653) is N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine is Cc1ccc(CNc2[nH]c3ccccc3[n+]2CC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The InChIKey is MESRNXHXQYJZCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)16-22-21-23-19-4-2-3-5-20(19)25(21)11-10-24-12-14-26-15-13-24/h2-9H,10-16H2,1H3,(H,22,23)/p+2.
What are the key properties of N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine?
N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine has a molecular weight of 352.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 4871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).