(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol

C23H22Cl2N3O+ — CID 40905532

IUPAC(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
SMILESCc1ccccc1C[n+]1c(N)n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/p+1/t22-/m0/s1
InChIKeyBEKCHDAUQRKKOP-QFIPXVFZSA-O
MW427.36 g/mol
LogP4.91
Rot. Bonds5

About (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol

(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol (PubChem CID 40905532) has the molecular formula C23H22Cl2N3O+ and a molecular weight of 427.36 g/mol. Its IUPAC name is (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
PubChem CID40905532
Molecular FormulaC23H22Cl2N3O+
Molecular Weight427.36 g/mol
Exact Mass426.11
IUPAC Name(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
SMILESCc1ccccc1C[n+]1c(N)n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/p+1/t22-/m0/s1
InChIKeyBEKCHDAUQRKKOP-QFIPXVFZSA-O
XLogP4.91
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol?
The IUPAC name of (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol (CID 40905532) is (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol is Cc1ccccc1C[n+]1c(N)n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol?
The InChIKey is BEKCHDAUQRKKOP-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/p+1/t22-/m0/s1.
What are the key properties of (1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol?
(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol has a molecular weight of 427.36 g/mol, XLogP of 4.91, 5 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-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 40905532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).