1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium

C22H29N4+3 — CID 166057326

IUPAC1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCC1=[N+](C)c2ccccc2[NH+]1CCCCn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C22H28N4/c1-17-23(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/h5-8,11-14H,9-10,15-16H2,1-4H3/q+2/p+1
InChIKeyOZSQYAZASHTEBV-UHFFFAOYSA-O
MW349.50 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium

1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium (PubChem CID 166057326) has the molecular formula C22H29N4+3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
PubChem CID166057326
Molecular FormulaC22H29N4+3
Molecular Weight349.50 g/mol
Exact Mass349.24
IUPAC Name1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCC1=[N+](C)c2ccccc2[NH+]1CCCCn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C22H28N4/c1-17-23(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/h5-8,11-14H,9-10,15-16H2,1-4H3/q+2/p+1
InChIKeyOZSQYAZASHTEBV-UHFFFAOYSA-O
XLogP2.48
TPSA16.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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
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
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
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-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 130215055

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium (CID 166057326) is 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium is CC1=[N+](C)c2ccccc2[NH+]1CCCCn1c(C)[n+](C)c2ccccc21.
What is the InChIKey of 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium?
The InChIKey is OZSQYAZASHTEBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4/c1-17-23(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/h5-8,11-14H,9-10,15-16H2,1-4H3/q+2/p+1.
What are the key properties of 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium?
1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium has a molecular weight of 349.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 166057326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).