1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide

C24H24Br2N2O2 — CID 174972570

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
SMILESBr.Cc1cc2c(cc1C)N(Cc1ccccc1Br)CN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-3-4-6-20(19)25)14-26(21)12-18-7-8-23-24(11-18)29-15-28-23;/h3-11H,12-15H2,1-2H3;1H
InChIKeyIRFRLINOMNXXBE-UHFFFAOYSA-N
MW532.28 g/mol
LogP6.36
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide (PubChem CID 174972570) has the molecular formula C24H24Br2N2O2 and a molecular weight of 532.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
PubChem CID174972570
Molecular FormulaC24H24Br2N2O2
Molecular Weight532.28 g/mol
Exact Mass530.02
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
SMILESBr.Cc1cc2c(cc1C)N(Cc1ccccc1Br)CN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-3-4-6-20(19)25)14-26(21)12-18-7-8-23-24(11-18)29-15-28-23;/h3-11H,12-15H2,1-2H3;1H
InChIKeyIRFRLINOMNXXBE-UHFFFAOYSA-N
XLogP6.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide (CID 174972570) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide is Br.Cc1cc2c(cc1C)N(Cc1ccccc1Br)CN2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The InChIKey is IRFRLINOMNXXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-3-4-6-20(19)25)14-26(21)12-18-7-8-23-24(11-18)29-15-28-23;/h3-11H,12-15H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide has a molecular weight of 532.28 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide is sourced from PubChem (CID 174972570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).