1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium

C22H21IN3+ — CID 155608240

IUPAC1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium
SMILESCn1cc[n+](C)c1[I-][n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21IN3/c1-24-16-17-25(2)22(24)23-26-14-12-21(13-15-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17H,1-2H3/q+1
InChIKeyPCUSGISEIPIHCL-UHFFFAOYSA-N
MW454.34 g/mol
LogP0.19
Rot. Bonds4

About 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium

1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium (PubChem CID 155608240) has the molecular formula C22H21IN3+ and a molecular weight of 454.34 g/mol. Its IUPAC name is 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium
PubChem CID155608240
Molecular FormulaC22H21IN3+
Molecular Weight454.34 g/mol
Exact Mass454.08
IUPAC Name1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium
SMILESCn1cc[n+](C)c1[I-][n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21IN3/c1-24-16-17-25(2)22(24)23-26-14-12-21(13-15-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17H,1-2H3/q+1
InChIKeyPCUSGISEIPIHCL-UHFFFAOYSA-N
XLogP0.19
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide
CID 139185817
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
4-(1,3-dimethylimidazol-1-ium-2-yl)aniline
CID 175314337
1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
CID 46906857
1,2,3-trimethylimidazol-1-ium
CID 158300454
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
2-methyl-1-phenylpyrrolo[1,2-a]pyrazin-2-ium iodide
CID 2826919
benzene;1,1'-biphenyl;ethane
CID 158550617
5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin
CID 135926486
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium?
The IUPAC name of 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium (CID 155608240) is 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium.
What is the SMILES notation for 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium?
The canonical SMILES for 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium is Cn1cc[n+](C)c1[I-][n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium?
The InChIKey is PCUSGISEIPIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN3/c1-24-16-17-25(2)22(24)23-26-14-12-21(13-15-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17H,1-2H3/q+1.
What are the key properties of 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium?
1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium has a molecular weight of 454.34 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium is sourced from PubChem (CID 155608240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).