1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide

C28H24I2N4 — CID 46184871

IUPAC1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
SMILESC[n+]1cn(-c2ccc(-c3ccc(-n4c[n+](C)c5ccccc54)cc3)cc2)c2ccccc21.[I-].[I-]
InChIInChI=1S/C28H24N4.2HI/c1-29-19-31(27-9-5-3-7-25(27)29)23-15-11-21(12-16-23)22-13-17-24(18-14-22)32-20-30(2)26-8-4-6-10-28(26)32;;/h3-20H,1-2H3;2*1H/q+2;;/p-2
InChIKeyZADVSYUVTXKRFZ-UHFFFAOYSA-L
MW670.34 g/mol
LogP-1.10
Rot. Bonds3

About 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide

1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide (PubChem CID 46184871) has the molecular formula C28H24I2N4 and a molecular weight of 670.34 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
PubChem CID46184871
Molecular FormulaC28H24I2N4
Molecular Weight670.34 g/mol
Exact Mass670.01
IUPAC Name1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
SMILESC[n+]1cn(-c2ccc(-c3ccc(-n4c[n+](C)c5ccccc54)cc3)cc2)c2ccccc21.[I-].[I-]
InChIInChI=1S/C28H24N4.2HI/c1-29-19-31(27-9-5-3-7-25(27)29)23-15-11-21(12-16-23)22-13-17-24(18-14-22)32-20-30(2)26-8-4-6-10-28(26)32;;/h3-20H,1-2H3;2*1H/q+2;;/p-2
InChIKeyZADVSYUVTXKRFZ-UHFFFAOYSA-L
XLogP-1.10
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.34
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide (CID 46184871) is 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide is C[n+]1cn(-c2ccc(-c3ccc(-n4c[n+](C)c5ccccc54)cc3)cc2)c2ccccc21.[I-].[I-].
What is the InChIKey of 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide?
The InChIKey is ZADVSYUVTXKRFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N4.2HI/c1-29-19-31(27-9-5-3-7-25(27)29)23-15-11-21(12-16-23)22-13-17-24(18-14-22)32-20-30(2)26-8-4-6-10-28(26)32;;/h3-20H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide?
1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide has a molecular weight of 670.34 g/mol, XLogP of -1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide is sourced from PubChem (CID 46184871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).