1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride

C22H20ClN3O2 — CID 2841408

IUPAC1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride
SMILESCc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H20N3O2.ClH/c1-17-23(15-18-8-4-2-5-9-18)21-13-12-20(25(26)27)14-22(21)24(17)16-19-10-6-3-7-11-19;/h2-14H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyKKLRILGTFGBEJL-UHFFFAOYSA-M
MW393.87 g/mol
LogP1.25
Rot. Bonds5

About 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride

1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride (PubChem CID 2841408) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride
PubChem CID2841408
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride
SMILESCc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H20N3O2.ClH/c1-17-23(15-18-8-4-2-5-9-18)21-13-12-20(25(26)27)14-22(21)24(17)16-19-10-6-3-7-11-19;/h2-14H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyKKLRILGTFGBEJL-UHFFFAOYSA-M
XLogP1.25
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride?
The IUPAC name of 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride (CID 2841408) is 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride.
What is the SMILES notation for 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride?
The canonical SMILES for 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride is Cc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride?
The InChIKey is KKLRILGTFGBEJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N3O2.ClH/c1-17-23(15-18-8-4-2-5-9-18)21-13-12-20(25(26)27)14-22(21)24(17)16-19-10-6-3-7-11-19;/h2-14H,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride?
1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride has a molecular weight of 393.87 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-methyl-5-nitrobenzimidazol-1-ium chloride is sourced from PubChem (CID 2841408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).