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

C22H24N4+2 — CID 46184874

IUPAC1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C22H24N4/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26/h3-14,17-18H,15-16H2,1-2H3/q+2
InChIKeyVKLGGRGIKDSFHK-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.70
Rot. Bonds5

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

1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium (PubChem CID 46184874) has the molecular formula C22H24N4+2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium
PubChem CID46184874
Molecular FormulaC22H24N4+2
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C22H24N4/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26/h3-14,17-18H,15-16H2,1-2H3/q+2
InChIKeyVKLGGRGIKDSFHK-UHFFFAOYSA-N
XLogP2.70
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.70
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)methyl]phenyl]phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium (CID 46184874) is 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium is C[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1.
What is the InChIKey of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is VKLGGRGIKDSFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26/h3-14,17-18H,15-16H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium?
1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 344.46 g/mol, XLogP of 2.70, 5 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)methyl]phenyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 46184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).