1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride

C24H22Cl2N2 — CID 86120745

IUPAC1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
SMILESCc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C24H22N2.2ClH/c1-19-7-3-5-9-23(19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-10-6-4-8-20(24)2;;/h3-18H,1-2H3;2*1H/q+2;;/p-2
InChIKeyAUPRHJPVTZVJQO-UHFFFAOYSA-L
MW409.36 g/mol
LogP-1.47
Rot. Bonds3

About 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride

1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride (PubChem CID 86120745) has the molecular formula C24H22Cl2N2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
PubChem CID86120745
Molecular FormulaC24H22Cl2N2
Molecular Weight409.36 g/mol
Exact Mass408.12
IUPAC Name1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
SMILESCc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C24H22N2.2ClH/c1-19-7-3-5-9-23(19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-10-6-4-8-20(24)2;;/h3-18H,1-2H3;2*1H/q+2;;/p-2
InChIKeyAUPRHJPVTZVJQO-UHFFFAOYSA-L
XLogP-1.47
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
CID 140885441
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 161096118
1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122484704
2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline
CID 101435227
1,2-xylene
CID 173422016
2-(4-methylpyridin-1-ium-1-yl)-4-phenylphenol
CID 22983418
1,2-xylene;trihydrochloride
CID 70594732
vanadium;1,2-xylene
CID 143581691
1,2-xylene;zirconium
CID 174354618
silver;1,2-xylene
CID 158486133

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride?
The IUPAC name of 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride (CID 86120745) is 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride.
What is the SMILES notation for 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride?
The canonical SMILES for 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride is Cc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride?
The InChIKey is AUPRHJPVTZVJQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N2.2ClH/c1-19-7-3-5-9-23(19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-10-6-4-8-20(24)2;;/h3-18H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride?
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride has a molecular weight of 409.36 g/mol, XLogP of -1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride is sourced from PubChem (CID 86120745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).