2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride

C18H20Cl3N3O — CID 44658366

IUPAC2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
SMILESCCCn1c(N)[n+](CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19Cl2N3O.ClH/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12;/h3-8,10,17,21,24H,2,9,11H2,1H3;1H
InChIKeyASSVKWBIZHUBGL-UHFFFAOYSA-N
MW400.74 g/mol
LogP0.97
Rot. Bonds5

About 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride

2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride (PubChem CID 44658366) has the molecular formula C18H20Cl3N3O and a molecular weight of 400.74 g/mol. Its IUPAC name is 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride.

Molecular Properties

Compound Name2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
PubChem CID44658366
Molecular FormulaC18H20Cl3N3O
Molecular Weight400.74 g/mol
Exact Mass399.07
IUPAC Name2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
SMILESCCCn1c(N)[n+](CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19Cl2N3O.ClH/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12;/h3-8,10,17,21,24H,2,9,11H2,1H3;1H
InChIKeyASSVKWBIZHUBGL-UHFFFAOYSA-N
XLogP0.97
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
CID 40905532
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
CID 6963114
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride?
The IUPAC name of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride (CID 44658366) is 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride.
What is the SMILES notation for 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride?
The canonical SMILES for 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride is CCCn1c(N)[n+](CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.[Cl-].
What is the InChIKey of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride?
The InChIKey is ASSVKWBIZHUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O.ClH/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12;/h3-8,10,17,21,24H,2,9,11H2,1H3;1H.
What are the key properties of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride?
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride has a molecular weight of 400.74 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride is sourced from PubChem (CID 44658366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).