1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium

C21H22IN2+ — CID 89148638

IUPAC1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
SMILESIC/C=C\C=C/CCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22IN2/c22-15-9-2-1-3-10-16-23-18-24(17-19-11-5-4-6-12-19)21-14-8-7-13-20(21)23/h1-9,11-14,18H,10,15-17H2/q+1/b3-1-,9-2-
InChIKeyGGWAILATPKPNEN-HCZFIWEASA-N
MW429.33 g/mol
LogP4.91
Rot. Bonds7

About 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium

1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium (PubChem CID 89148638) has the molecular formula C21H22IN2+ and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
PubChem CID89148638
Molecular FormulaC21H22IN2+
Molecular Weight429.33 g/mol
Exact Mass429.08
IUPAC Name1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
SMILESIC/C=C\C=C/CCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22IN2/c22-15-9-2-1-3-10-16-23-18-24(17-19-11-5-4-6-12-19)21-14-8-7-13-20(21)23/h1-9,11-14,18H,10,15-17H2/q+1/b3-1-,9-2-
InChIKeyGGWAILATPKPNEN-HCZFIWEASA-N
XLogP4.91
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium (CID 89148638) is 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium is IC/C=C\C=C/CCn1c[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium?
The InChIKey is GGWAILATPKPNEN-HCZFIWEASA-N. The full InChI is InChI=1S/C21H22IN2/c22-15-9-2-1-3-10-16-23-18-24(17-19-11-5-4-6-12-19)21-14-8-7-13-20(21)23/h1-9,11-14,18H,10,15-17H2/q+1/b3-1-,9-2-.
What are the key properties of 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium?
1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium has a molecular weight of 429.33 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium is sourced from PubChem (CID 89148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).