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

C39H42I2N8 — CID 11693605

IUPAC1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
SMILES[I-].[I-].c1ccc2c(c1)ncn2CCCCn1c[n+](CCC[n+]2cn(CCCCn3cnc4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H42N8.2HI/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;2*1H/q+2;;/p-2
InChIKeyOLYNRUBNQNBMLQ-UHFFFAOYSA-L
MW876.63 g/mol
LogP0.93
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 diiodide

1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide (PubChem CID 11693605) has the molecular formula C39H42I2N8 and a molecular weight of 876.63 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 diiodide.

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 diiodide
PubChem CID11693605
Molecular FormulaC39H42I2N8
Molecular Weight876.63 g/mol
Exact Mass876.16
IUPAC Name1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
SMILES[I-].[I-].c1ccc2c(c1)ncn2CCCCn1c[n+](CCC[n+]2cn(CCCCn3cnc4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H42N8.2HI/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;2*1H/q+2;;/p-2
InChIKeyOLYNRUBNQNBMLQ-UHFFFAOYSA-L
XLogP0.93
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.63
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
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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 diiodide?
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 diiodide (CID 11693605) is 1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide.
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 diiodide?
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 diiodide is [I-].[I-].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 diiodide?
The InChIKey is OLYNRUBNQNBMLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H42N8.2HI/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;2*1H/q+2;;/p-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 diiodide?
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide has a molecular weight of 876.63 g/mol, XLogP of 0.93, 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 diiodide is sourced from PubChem (CID 11693605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).