1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate

C24H22Cl2N2O8 — CID 71406463

IUPAC1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
SMILESCc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C)cc4)cc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H22N2.2ClHO4/c1-19-3-7-23(8-4-19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-9-5-20(2)6-10-24;2*2-1(3,4)5/h3-18H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyTWTXAFXGKAHFEG-UHFFFAOYSA-L
MW537.35 g/mol
LogP-4.99
Rot. Bonds3

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

1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate (PubChem CID 71406463) has the molecular formula C24H22Cl2N2O8 and a molecular weight of 537.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
PubChem CID71406463
Molecular FormulaC24H22Cl2N2O8
Molecular Weight537.35 g/mol
Exact Mass536.08
IUPAC Name1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
SMILESCc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C)cc4)cc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H22N2.2ClHO4/c1-19-3-7-23(8-4-19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-9-5-20(2)6-10-24;2*2-1(3,4)5/h3-18H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyTWTXAFXGKAHFEG-UHFFFAOYSA-L
XLogP-4.99
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 5-4.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
CID 177393565
N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate
CID 21449812
4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
CID 177452620
1-phenylpyridin-1-ium perchlorate
CID 44786302
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911
ethane;4-[(3E)-hexa-3,5-dien-3-yl]-1-(4-methylphenyl)pyridin-1-ium
CID 142013053
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
2,3-dichloro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 143286590
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
CID 18319367

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate?
The IUPAC name of 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate (CID 71406463) is 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate.
What is the SMILES notation for 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate?
The canonical SMILES for 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate is Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C)cc4)cc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate?
The InChIKey is TWTXAFXGKAHFEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N2.2ClHO4/c1-19-3-7-23(8-4-19)25-15-11-21(12-16-25)22-13-17-26(18-14-22)24-9-5-20(2)6-10-24;2*2-1(3,4)5/h3-18H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate?
1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate has a molecular weight of 537.35 g/mol, XLogP of -4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate is sourced from PubChem (CID 71406463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).