2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate

C19H22ClN3O — CID 4539911

IUPAC2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
SMILESCCCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C19H22ClN3O/c1-3-4-11-23-17-8-6-5-7-16(17)22-19(23)21-13(2)15-12-14(20)9-10-18(15)24/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,24)
InChIKeyQOGZJWIJYZPRGP-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.16
Rot. Bonds6

About 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate

2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate (PubChem CID 4539911) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate.

Molecular Properties

Compound Name2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
PubChem CID4539911
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
SMILESCCCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C19H22ClN3O/c1-3-4-11-23-17-8-6-5-7-16(17)22-19(23)21-13(2)15-12-14(20)9-10-18(15)24/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,24)
InChIKeyQOGZJWIJYZPRGP-UHFFFAOYSA-N
XLogP4.16
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate 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 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate?
The IUPAC name of 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate (CID 4539911) is 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate.
What is the SMILES notation for 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate?
The canonical SMILES for 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate is CCCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21.
What is the InChIKey of 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate?
The InChIKey is QOGZJWIJYZPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-3-4-11-23-17-8-6-5-7-16(17)22-19(23)21-13(2)15-12-14(20)9-10-18(15)24/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,24).
What are the key properties of 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate?
2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate has a molecular weight of 343.86 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate is sourced from PubChem (CID 4539911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).