1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium

C22H20N4+2 — CID 101486119

IUPAC1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
SMILESC(#CC[n+]1ccn(-c2ccccc2)c1)C[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C22H20N4/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22/h1-6,9-12,15-20H,13-14H2/q+2
InChIKeyISUDFOVCNWGMIT-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.55
Rot. Bonds4

About 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium

1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium (PubChem CID 101486119) has the molecular formula C22H20N4+2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium.

Molecular Properties

Compound Name1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
PubChem CID101486119
Molecular FormulaC22H20N4+2
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
SMILESC(#CC[n+]1ccn(-c2ccccc2)c1)C[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C22H20N4/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22/h1-6,9-12,15-20H,13-14H2/q+2
InChIKeyISUDFOVCNWGMIT-UHFFFAOYSA-N
XLogP2.55
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium?
The IUPAC name of 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium (CID 101486119) is 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium.
What is the SMILES notation for 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium?
The canonical SMILES for 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium is C(#CC[n+]1ccn(-c2ccccc2)c1)C[n+]1ccn(-c2ccccc2)c1.
What is the InChIKey of 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium?
The InChIKey is ISUDFOVCNWGMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22/h1-6,9-12,15-20H,13-14H2/q+2.
What are the key properties of 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium?
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium has a molecular weight of 340.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium is sourced from PubChem (CID 101486119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).