2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride

C24H28ClN3O2 — CID 44658605

IUPAC2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
SMILESCC(C)(C)c1ccc(C[n+]2c(N)n(CC(O)c3ccco3)c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C24H27N3O2.ClH/c1-24(2,3)18-12-10-17(11-13-18)15-26-19-7-4-5-8-20(19)27(23(26)25)16-21(28)22-9-6-14-29-22;/h4-14,21,25,28H,15-16H2,1-3H3;1H
InChIKeyZIZLIIUQSDYLDP-UHFFFAOYSA-N
MW425.96 g/mol
LogP1.19
Rot. Bonds5

About 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride

2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride (PubChem CID 44658605) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride.

Molecular Properties

Compound Name2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
PubChem CID44658605
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
SMILESCC(C)(C)c1ccc(C[n+]2c(N)n(CC(O)c3ccco3)c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C24H27N3O2.ClH/c1-24(2,3)18-12-10-17(11-13-18)15-26-19-7-4-5-8-20(19)27(23(26)25)16-21(28)22-9-6-14-29-22;/h4-14,21,25,28H,15-16H2,1-3H3;1H
InChIKeyZIZLIIUQSDYLDP-UHFFFAOYSA-N
XLogP1.19
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
CID 44654825
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
diethyl-[2-[3-[2-(furan-2-yl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl]azanium chloride
CID 44658221
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
1-(furan-2-yl)-2-pyrrolidin-1-ylethanol
CID 55212016

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride?
The IUPAC name of 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride (CID 44658605) is 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride.
What is the SMILES notation for 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride?
The canonical SMILES for 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride is CC(C)(C)c1ccc(C[n+]2c(N)n(CC(O)c3ccco3)c3ccccc32)cc1.[Cl-].
What is the InChIKey of 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride?
The InChIKey is ZIZLIIUQSDYLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.ClH/c1-24(2,3)18-12-10-17(11-13-18)15-26-19-7-4-5-8-20(19)27(23(26)25)16-21(28)22-9-6-14-29-22;/h4-14,21,25,28H,15-16H2,1-3H3;1H.
What are the key properties of 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride?
2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride has a molecular weight of 425.96 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride is sourced from PubChem (CID 44658605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).