1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

C22H28Br2N4 — CID 11071248

IUPAC1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H28N4.2BrH/c1-23(2)21-8-12-25(13-9-21)17-19-6-5-7-20(16-19)18-26-14-10-22(11-15-26)24(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBHBALPVPJLHIKQ-UHFFFAOYSA-L
MW508.30 g/mol
LogP-3.50
Rot. Bonds6

About 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 11071248) has the molecular formula C22H28Br2N4 and a molecular weight of 508.30 g/mol. Its IUPAC name is 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
PubChem CID11071248
Molecular FormulaC22H28Br2N4
Molecular Weight508.30 g/mol
Exact Mass506.07
IUPAC Name1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
SMILESCN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C22H28N4.2BrH/c1-23(2)21-8-12-25(13-9-21)17-19-6-5-7-20(16-19)18-26-14-10-22(11-15-26)24(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBHBALPVPJLHIKQ-UHFFFAOYSA-L
XLogP-3.50
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide with MolForge

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Related Compounds

Paraquat
CID 15939
Pyridinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide (1:1)
CID 5713123
4-(4-(Dimethylamino)styryl)-1-methylpyridinium iodide
CID 5333955
Anabasamine
CID 161313
Benzylviologen
CID 14196
1,1'-Diheptyl-4,4'-bipyridinium dibromide
CID 80262
FM1-43
CID 6508724
Pyridinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide
CID 107464
4-(4-Dimethylaminostyryl)-1-methylpyridinium
CID 730769
Anabasamine hydrochloride
CID 438950
1-Methyl-2-(3-pyridyl)piperidine
CID 29758
2,2'-((Dihydro-2-(4-pyridinyl)-1,3(2H,4H)-pyrimidinediyl)bis(methylene))bis(N,N-dimethylbenzenamine)
CID 421610

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 11071248) is 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
The InChIKey is BHBALPVPJLHIKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N4.2BrH/c1-23(2)21-8-12-25(13-9-21)17-19-6-5-7-20(16-19)18-26-14-10-22(11-15-26)24(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 508.30 g/mol, XLogP of -3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 11071248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).