carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium

C75H108N12 — CID 163944385

IUPACcarbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(CCCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C24H32N4.C23H30N4.C22H28N4.6CH3/c1-19-25(3)21-13-7-9-15-23(21)27(19)17-11-5-6-12-18-28-20(2)26(4)22-14-8-10-16-24(22)28;1-18-24(3)20-12-6-8-14-22(20)26(18)16-10-5-11-17-27-19(2)25(4)21-13-7-9-15-23(21)27;1-17-23(3)19-11-5-7-13-21(19)25(17)15-9-10-16-26-18(2)24(4)20-12-6-8-14-22(20)26;;;;;;/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3;6-9,12-15H,5,10-11,16-17H2,1-4H3;5-8,11-14H,9-10,15-16H2,1-4H3;6*1H3/q3*+2;6*-1
InChIKeyRTUXMZPYIJCKRK-UHFFFAOYSA-N
MW1177.77 g/mol
LogP13.90
Rot. Bonds18

About carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium

carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium (PubChem CID 163944385) has the molecular formula C75H108N12 and a molecular weight of 1177.77 g/mol. Its IUPAC name is carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Namecarbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
PubChem CID163944385
Molecular FormulaC75H108N12
Molecular Weight1177.77 g/mol
Exact Mass1176.88
IUPAC Namecarbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(CCCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C24H32N4.C23H30N4.C22H28N4.6CH3/c1-19-25(3)21-13-7-9-15-23(21)27(19)17-11-5-6-12-18-28-20(2)26(4)22-14-8-10-16-24(22)28;1-18-24(3)20-12-6-8-14-22(20)26(18)16-10-5-11-17-27-19(2)25(4)21-13-7-9-15-23(21)27;1-17-23(3)19-11-5-7-13-21(19)25(17)15-9-10-16-26-18(2)24(4)20-12-6-8-14-22(20)26;;;;;;/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3;6-9,12-15H,5,10-11,16-17H2,1-4H3;5-8,11-14H,9-10,15-16H2,1-4H3;6*1H3/q3*+2;6*-1
InChIKeyRTUXMZPYIJCKRK-UHFFFAOYSA-N
XLogP13.90
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.77
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium with MolForge

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Related Compounds

1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
CID 166057326
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 130215055
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium?
The IUPAC name of carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium (CID 163944385) is carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium is Cc1n(CCCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.Cc1n(CCCCn2c(C)[n+](C)c3ccccc32)c2ccccc2[n+]1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium?
The InChIKey is RTUXMZPYIJCKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4.C23H30N4.C22H28N4.6CH3/c1-19-25(3)21-13-7-9-15-23(21)27(19)17-11-5-6-12-18-28-20(2)26(4)22-14-8-10-16-24(22)28;1-18-24(3)20-12-6-8-14-22(20)26(18)16-10-5-11-17-27-19(2)25(4)21-13-7-9-15-23(21)27;1-17-23(3)19-11-5-7-13-21(19)25(17)15-9-10-16-26-18(2)24(4)20-12-6-8-14-22(20)26;;;;;;/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3;6-9,12-15H,5,10-11,16-17H2,1-4H3;5-8,11-14H,9-10,15-16H2,1-4H3;6*1H3/q3*+2;6*-1.
What are the key properties of carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium?
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium has a molecular weight of 1177.77 g/mol, XLogP of 13.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 163944385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).