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

C39H42N8+2 — CID 11693606

IUPAC1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
SMILESc1ccc2c(c1)ncn2CCCCn1c[n+](CCC[n+]2cn(CCCCn3cnc4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H42N8/c1-3-16-34-32(14-1)40-28-42(34)22-9-11-24-44-30-46(38-20-7-5-18-36(38)44)26-13-27-47-31-45(37-19-6-8-21-39(37)47)25-12-10-23-43-29-41-33-15-2-4-17-35(33)43/h1-8,14-21,28-31H,9-13,22-27H2/q+2
InChIKeyRCMDCZOYDRKXIO-UHFFFAOYSA-N
MW622.82 g/mol
LogP6.92
Rot. Bonds14

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

1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium (PubChem CID 11693606) has the molecular formula C39H42N8+2 and a molecular weight of 622.82 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
PubChem CID11693606
Molecular FormulaC39H42N8+2
Molecular Weight622.82 g/mol
Exact Mass622.35
IUPAC Name1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
SMILESc1ccc2c(c1)ncn2CCCCn1c[n+](CCC[n+]2cn(CCCCn3cnc4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H42N8/c1-3-16-34-32(14-1)40-28-42(34)22-9-11-24-44-30-46(38-20-7-5-18-36(38)44)26-13-27-47-31-45(37-19-6-8-21-39(37)47)25-12-10-23-43-29-41-33-15-2-4-17-35(33)43/h1-8,14-21,28-31H,9-13,22-27H2/q+2
InChIKeyRCMDCZOYDRKXIO-UHFFFAOYSA-N
XLogP6.92
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605
1-(6-chlorohexyl)benzimidazole
CID 62228178
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(18-phenyloctadecyl)benzimidazole
CID 67925718
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16994975
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium?
The IUPAC name of 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium (CID 11693606) is 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium is c1ccc2c(c1)ncn2CCCCn1c[n+](CCC[n+]2cn(CCCCn3cnc4ccccc43)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium?
The InChIKey is RCMDCZOYDRKXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8/c1-3-16-34-32(14-1)40-28-42(34)22-9-11-24-44-30-46(38-20-7-5-18-36(38)44)26-13-27-47-31-45(37-19-6-8-21-39(37)47)25-12-10-23-43-29-41-33-15-2-4-17-35(33)43/h1-8,14-21,28-31H,9-13,22-27H2/q+2.
What are the key properties of 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium?
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium has a molecular weight of 622.82 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium is sourced from PubChem (CID 11693606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).