4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

C20H22Br2N2 — CID 10527527

IUPAC4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESCc1cc[n+](Cc2cccc(C[n+]3ccc(C)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C20H22N2.2BrH/c1-17-6-10-21(11-7-17)15-19-4-3-5-20(14-19)16-22-12-8-18(2)9-13-22;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBQNJFGNZCAXRMK-UHFFFAOYSA-L
MW450.22 g/mol
LogP-3.02
Rot. Bonds4

About 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 10527527) has the molecular formula C20H22Br2N2 and a molecular weight of 450.22 g/mol. Its IUPAC name is 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID10527527
Molecular FormulaC20H22Br2N2
Molecular Weight450.22 g/mol
Exact Mass448.01
IUPAC Name4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESCc1cc[n+](Cc2cccc(C[n+]3ccc(C)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C20H22N2.2BrH/c1-17-6-10-21(11-7-17)15-19-4-3-5-20(14-19)16-22-12-8-18(2)9-13-22;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBQNJFGNZCAXRMK-UHFFFAOYSA-L
XLogP-3.02
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135871383
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10984774
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864261
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
CID 160843183
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 10527527) is 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is Cc1cc[n+](Cc2cccc(C[n+]3ccc(C)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is BQNJFGNZCAXRMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22N2.2BrH/c1-17-6-10-21(11-7-17)15-19-4-3-5-20(14-19)16-22-12-8-18(2)9-13-22;;/h3-14H,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 450.22 g/mol, XLogP of -3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 10527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).