1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium

C25H27N6+3 — CID 177499669

IUPAC1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
SMILESc1ccc(-n2cc[n+](CCn3cc[n+](CC[n+]4ccn(-c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C25H27N6/c1-3-7-24(8-4-1)30-19-17-28(22-30)15-13-26-11-12-27(21-26)14-16-29-18-20-31(23-29)25-9-5-2-6-10-25/h1-12,17-23H,13-16H2/q+3
InChIKeyXKDUCIHLYKCXQY-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.33
Rot. Bonds8

About 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium

1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium (PubChem CID 177499669) has the molecular formula C25H27N6+3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
PubChem CID177499669
Molecular FormulaC25H27N6+3
Molecular Weight411.53 g/mol
Exact Mass411.23
IUPAC Name1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
SMILESc1ccc(-n2cc[n+](CCn3cc[n+](CC[n+]4ccn(-c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C25H27N6/c1-3-7-24(8-4-1)30-19-17-28(22-30)15-13-26-11-12-27(21-26)14-16-29-18-20-31(23-29)25-9-5-2-6-10-25/h1-12,17-23H,13-16H2/q+3
InChIKeyXKDUCIHLYKCXQY-UHFFFAOYSA-N
XLogP2.33
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119
11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
CID 122675072
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol
CID 102111964
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143
phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten
CID 58671814
diphenyl-[2-[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]phosphane
CID 102374415
1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
CID 172863618
1-benzyl-3-propylimidazol-1-ium
CID 87808190
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane
CID 139168118
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium?
The IUPAC name of 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium (CID 177499669) is 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium.
What is the SMILES notation for 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium?
The canonical SMILES for 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium is c1ccc(-n2cc[n+](CCn3cc[n+](CC[n+]4ccn(-c5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium?
The InChIKey is XKDUCIHLYKCXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N6/c1-3-7-24(8-4-1)30-19-17-28(22-30)15-13-26-11-12-27(21-26)14-16-29-18-20-31(23-29)25-9-5-2-6-10-25/h1-12,17-23H,13-16H2/q+3.
What are the key properties of 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium?
1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium has a molecular weight of 411.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium is sourced from PubChem (CID 177499669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).