1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium

C20H23N5+2 — CID 122216236

IUPAC1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium
SMILESCn1n[n+](CCCn2c[n+](C)c3ccccc32)cc1-c1ccccc1
InChIInChI=1S/C20H23N5/c1-22-16-24(19-12-7-6-11-18(19)22)13-8-14-25-15-20(23(2)21-25)17-9-4-3-5-10-17/h3-7,9-12,15-16H,8,13-14H2,1-2H3/q+2
InChIKeyASNJOCYDCHFFDB-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.24
Rot. Bonds5

About 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium

1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium (PubChem CID 122216236) has the molecular formula C20H23N5+2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium
PubChem CID122216236
Molecular FormulaC20H23N5+2
Molecular Weight333.44 g/mol
Exact Mass333.19
IUPAC Name1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium
SMILESCn1n[n+](CCCn2c[n+](C)c3ccccc32)cc1-c1ccccc1
InChIInChI=1S/C20H23N5/c1-22-16-24(19-12-7-6-11-18(19)22)13-8-14-25-15-20(23(2)21-25)17-9-4-3-5-10-17/h3-7,9-12,15-16H,8,13-14H2,1-2H3/q+2
InChIKeyASNJOCYDCHFFDB-UHFFFAOYSA-N
XLogP2.24
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.24
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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Related Compounds

1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
CID 24808790
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
CID 915028
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium (CID 122216236) is 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium is Cn1n[n+](CCCn2c[n+](C)c3ccccc32)cc1-c1ccccc1.
What is the InChIKey of 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium?
The InChIKey is ASNJOCYDCHFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-22-16-24(19-12-7-6-11-18(19)22)13-8-14-25-15-20(23(2)21-25)17-9-4-3-5-10-17/h3-7,9-12,15-16H,8,13-14H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium?
1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium has a molecular weight of 333.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methyl-4-phenyltriazol-1-ium-1-yl)propyl]benzimidazol-1-ium is sourced from PubChem (CID 122216236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).