(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol

C17H19ClN3O+ — CID 7308188

IUPAC(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESCCn1c(N)[n+](C[C@H](O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H18ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,16,19,22H,2,11H2,1H3/p+1/t16-/m0/s1
InChIKeyZSEPWAPGCKEZFW-INIZCTEOSA-O
MW316.81 g/mol
LogP2.92
Rot. Bonds4

About (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol

(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol (PubChem CID 7308188) has the molecular formula C17H19ClN3O+ and a molecular weight of 316.81 g/mol. Its IUPAC name is (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
PubChem CID7308188
Molecular FormulaC17H19ClN3O+
Molecular Weight316.81 g/mol
Exact Mass316.12
IUPAC Name(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESCCn1c(N)[n+](C[C@H](O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H18ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,16,19,22H,2,11H2,1H3/p+1/t16-/m0/s1
InChIKeyZSEPWAPGCKEZFW-INIZCTEOSA-O
XLogP2.92
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.92
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
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
(1R)-1-(4-chlorophenyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol
CID 791772

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The IUPAC name of (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol (CID 7308188) is (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The canonical SMILES for (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol is CCn1c(N)[n+](C[C@H](O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The InChIKey is ZSEPWAPGCKEZFW-INIZCTEOSA-O. The full InChI is InChI=1S/C17H18ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,16,19,22H,2,11H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol has a molecular weight of 316.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 7308188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).