1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide

C19H24I2N4+2 — CID 126956999

IUPAC1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
SMILESC[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21.I.I
InChIInChI=1S/C19H22N4.2HI/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23;;/h3-6,8-11,14-15H,7,12-13H2,1-2H3;2*1H/q+2;;
InChIKeyLXNYXCJYCQJVFQ-UHFFFAOYSA-N
MW562.24 g/mol
LogP3.57
Rot. Bonds4

About 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide

1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide (PubChem CID 126956999) has the molecular formula C19H24I2N4+2 and a molecular weight of 562.24 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
PubChem CID126956999
Molecular FormulaC19H24I2N4+2
Molecular Weight562.24 g/mol
Exact Mass562.01
IUPAC Name1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
SMILESC[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21.I.I
InChIInChI=1S/C19H22N4.2HI/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23;;/h3-6,8-11,14-15H,7,12-13H2,1-2H3;2*1H/q+2;;
InChIKeyLXNYXCJYCQJVFQ-UHFFFAOYSA-N
XLogP3.57
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[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
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-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide?
The IUPAC name of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide (CID 126956999) is 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide.
What is the SMILES notation for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide?
The canonical SMILES for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide is C[n+]1cn(CCCn2c[n+](C)c3ccccc32)c2ccccc21.I.I.
What is the InChIKey of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide?
The InChIKey is LXNYXCJYCQJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4.2HI/c1-20-14-22(18-10-5-3-8-16(18)20)12-7-13-23-15-21(2)17-9-4-6-11-19(17)23;;/h3-6,8-11,14-15H,7,12-13H2,1-2H3;2*1H/q+2;;.
What are the key properties of 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide?
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide has a molecular weight of 562.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide is sourced from PubChem (CID 126956999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).