2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride

C29H25ClN4 — CID 134150652

IUPAC2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
SMILESCc1cc2c(cc1C)[n+](Cc1ccc3ccccc3n1)cn2Cc1ccc2ccccc2n1.[Cl-]
InChIInChI=1S/C29H25N4.ClH/c1-20-15-28-29(16-21(20)2)33(18-25-14-12-23-8-4-6-10-27(23)31-25)19-32(28)17-24-13-11-22-7-3-5-9-26(22)30-24;/h3-16,19H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyPLITYDPEPFRVIR-UHFFFAOYSA-M
MW465.00 g/mol
LogP2.74
Rot. Bonds4

About 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride

2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride (PubChem CID 134150652) has the molecular formula C29H25ClN4 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride.

Molecular Properties

Compound Name2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
PubChem CID134150652
Molecular FormulaC29H25ClN4
Molecular Weight465.00 g/mol
Exact Mass464.18
IUPAC Name2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
SMILESCc1cc2c(cc1C)[n+](Cc1ccc3ccccc3n1)cn2Cc1ccc2ccccc2n1.[Cl-]
InChIInChI=1S/C29H25N4.ClH/c1-20-15-28-29(16-21(20)2)33(18-25-14-12-23-8-4-6-10-27(23)31-25)19-32(28)17-24-13-11-22-7-3-5-9-26(22)30-24;/h3-16,19H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyPLITYDPEPFRVIR-UHFFFAOYSA-M
XLogP2.74
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 52.74
H-Bond Donors ≤ 50
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 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?
The IUPAC name of 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride (CID 134150652) is 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride.
What is the SMILES notation for 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?
The canonical SMILES for 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride is Cc1cc2c(cc1C)[n+](Cc1ccc3ccccc3n1)cn2Cc1ccc2ccccc2n1.[Cl-].
What is the InChIKey of 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?
The InChIKey is PLITYDPEPFRVIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N4.ClH/c1-20-15-28-29(16-21(20)2)33(18-25-14-12-23-8-4-6-10-27(23)31-25)19-32(28)17-24-13-11-22-7-3-5-9-26(22)30-24;/h3-16,19H,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride?
2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride has a molecular weight of 465.00 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dimethyl-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride is sourced from PubChem (CID 134150652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).