1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride

C31H27ClN2O — CID 138757229

IUPAC1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride
SMILESC1=C(Cn2c[n+](Cc3ccccc3)c3ccccc32)c2cc(Cc3ccccc3)ccc2OC1.[Cl-]
InChIInChI=1S/C31H27N2O.ClH/c1-3-9-24(10-4-1)19-26-15-16-31-28(20-26)27(17-18-34-31)22-33-23-32(21-25-11-5-2-6-12-25)29-13-7-8-14-30(29)33;/h1-17,20,23H,18-19,21-22H2;1H/q+1;/p-1
InChIKeyZWQNUFRUEPRUKY-UHFFFAOYSA-M
MW479.02 g/mol
LogP3.05
Rot. Bonds6

About 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride

1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride (PubChem CID 138757229) has the molecular formula C31H27ClN2O and a molecular weight of 479.02 g/mol. Its IUPAC name is 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride
PubChem CID138757229
Molecular FormulaC31H27ClN2O
Molecular Weight479.02 g/mol
Exact Mass478.18
IUPAC Name1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride
SMILESC1=C(Cn2c[n+](Cc3ccccc3)c3ccccc32)c2cc(Cc3ccccc3)ccc2OC1.[Cl-]
InChIInChI=1S/C31H27N2O.ClH/c1-3-9-24(10-4-1)19-26-15-16-31-28(20-26)27(17-18-34-31)22-33-23-32(21-25-11-5-2-6-12-25)29-13-7-8-14-30(29)33;/h1-17,20,23H,18-19,21-22H2;1H/q+1;/p-1
InChIKeyZWQNUFRUEPRUKY-UHFFFAOYSA-M
XLogP3.05
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 138757245
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962
1-benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium
CID 71726679
1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride
CID 10547173
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
5-benzyl-1-benzofuran-3-one
CID 62272990
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride (CID 138757229) is 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride is C1=C(Cn2c[n+](Cc3ccccc3)c3ccccc32)c2cc(Cc3ccccc3)ccc2OC1.[Cl-].
What is the InChIKey of 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride?
The InChIKey is ZWQNUFRUEPRUKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2O.ClH/c1-3-9-24(10-4-1)19-26-15-16-31-28(20-26)27(17-18-34-31)22-33-23-32(21-25-11-5-2-6-12-25)29-13-7-8-14-30(29)33;/h1-17,20,23H,18-19,21-22H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride?
1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride has a molecular weight of 479.02 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride is sourced from PubChem (CID 138757229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).