1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium

C20H24N4+2 — CID 3790184

IUPAC1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
SMILESC[n+]1cn(CCCCn2c[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H24N4/c1-21-15-23(19-11-5-3-9-17(19)21)13-7-8-14-24-16-22(2)18-10-4-6-12-20(18)24/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3/q+2
InChIKeyFXUHCVUXKHUOBM-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.73
Rot. Bonds5

About 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium

1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium (PubChem CID 3790184) has the molecular formula C20H24N4+2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
PubChem CID3790184
Molecular FormulaC20H24N4+2
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
SMILESC[n+]1cn(CCCCn2c[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H24N4/c1-21-15-23(19-11-5-3-9-17(19)21)13-7-8-14-24-16-22(2)18-10-4-6-12-20(18)24/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3/q+2
InChIKeyFXUHCVUXKHUOBM-UHFFFAOYSA-N
XLogP2.73
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
CID 24808790
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium
CID 122216236
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
CID 915028

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium (CID 3790184) is 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium is C[n+]1cn(CCCCn2c[n+](C)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium?
The InChIKey is FXUHCVUXKHUOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-21-15-23(19-11-5-3-9-17(19)21)13-7-8-14-24-16-22(2)18-10-4-6-12-20(18)24/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium?
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium has a molecular weight of 320.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium is sourced from PubChem (CID 3790184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).