1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium

C20H20N4+2 — CID 46185137

IUPAC1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C20H20N4/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24/h3-16H,1-2H3/q+2
InChIKeyXZRKXJFOALQBID-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.58
Rot. Bonds3

About 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium

1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium (PubChem CID 46185137) has the molecular formula C20H20N4+2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
PubChem CID46185137
Molecular FormulaC20H20N4+2
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C20H20N4/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24/h3-16H,1-2H3/q+2
InChIKeyXZRKXJFOALQBID-UHFFFAOYSA-N
XLogP2.58
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium (CID 46185137) is 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium is C[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.
What is the InChIKey of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The InChIKey is XZRKXJFOALQBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24/h3-16H,1-2H3/q+2.
What are the key properties of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium has a molecular weight of 316.41 g/mol, XLogP of 2.58, 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-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 46185137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).