1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide

C28H40Br2N4 — CID 24808790

IUPAC1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
SMILESC[n+]1cn(CCCCCCCCCCCCn2c[n+](C)c3ccccc32)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C28H40N4.2BrH/c1-29-23-31(27-19-13-11-17-25(27)29)21-15-9-7-5-3-4-6-8-10-16-22-32-24-30(2)26-18-12-14-20-28(26)32;;/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJYLHYZQULXGKCH-UHFFFAOYSA-L
MW592.46 g/mol
LogP-0.15
Rot. Bonds13

About 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide

1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide (PubChem CID 24808790) has the molecular formula C28H40Br2N4 and a molecular weight of 592.46 g/mol. Its IUPAC name is 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
PubChem CID24808790
Molecular FormulaC28H40Br2N4
Molecular Weight592.46 g/mol
Exact Mass590.16
IUPAC Name1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
SMILESC[n+]1cn(CCCCCCCCCCCCn2c[n+](C)c3ccccc32)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C28H40N4.2BrH/c1-29-23-31(27-19-13-11-17-25(27)29)21-15-9-7-5-3-4-6-8-10-16-22-32-24-30(2)26-18-12-14-20-28(26)32;;/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJYLHYZQULXGKCH-UHFFFAOYSA-L
XLogP-0.15
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide?
The IUPAC name of 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide (CID 24808790) is 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide.
What is the SMILES notation for 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide?
The canonical SMILES for 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide is C[n+]1cn(CCCCCCCCCCCCn2c[n+](C)c3ccccc32)c2ccccc21.[Br-].[Br-].
What is the InChIKey of 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide?
The InChIKey is JYLHYZQULXGKCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H40N4.2BrH/c1-29-23-31(27-19-13-11-17-25(27)29)21-15-9-7-5-3-4-6-8-10-16-22-32-24-30(2)26-18-12-14-20-28(26)32;;/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide?
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide has a molecular weight of 592.46 g/mol, XLogP of -0.15, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide is sourced from PubChem (CID 24808790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).