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'}

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Related Compounds

4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
CID 4222664
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
CID 3928293
1-(2,5-dichlorophenyl)-N-methylnonan-1-amine
CID 65449520
1-(2,5-dichlorophenyl)-N-methyldecan-1-amine
CID 65449519
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
CID 4746900
N-[1-(2,4-dichlorophenyl)ethyl]-1H-benzimidazol-2-amine
CID 63535929
1-(2,5-dichlorophenyl)-N-methylhexan-1-amine
CID 43486640
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
1,4-dichloro-2-(1-chlorooctyl)benzene
CID 63436691
N-(2-butoxyethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 61169291

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).