1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide

C18H18Br2N2 — CID 3036637

IUPAC1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](Cc2ccc(C[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C18H18N2.2BrH/c1-3-11-19(12-4-1)15-17-7-9-18(10-8-17)16-20-13-5-2-6-14-20;;/h1-14H,15-16H2;2*1H/q+2;;/p-2
InChIKeyMMKBQSJLLGHVIM-UHFFFAOYSA-L
MW422.16 g/mol
LogP-3.63
Rot. Bonds4

About 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide

1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 3036637) has the molecular formula C18H18Br2N2 and a molecular weight of 422.16 g/mol. Its IUPAC name is 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
PubChem CID3036637
Molecular FormulaC18H18Br2N2
Molecular Weight422.16 g/mol
Exact Mass419.98
IUPAC Name1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](Cc2ccc(C[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C18H18N2.2BrH/c1-3-11-19(12-4-1)15-17-7-9-18(10-8-17)16-20-13-5-2-6-14-20;;/h1-14H,15-16H2;2*1H/q+2;;/p-2
InChIKeyMMKBQSJLLGHVIM-UHFFFAOYSA-L
XLogP-3.63
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 5-3.63
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-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium;ethane
CID 90840399
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate
CID 175854868
1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium
CID 143647365
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide
CID 10841187

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide (CID 3036637) is 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc[n+](Cc2ccc(C[n+]3ccccc3)cc2)cc1.
What is the InChIKey of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is MMKBQSJLLGHVIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18N2.2BrH/c1-3-11-19(12-4-1)15-17-7-9-18(10-8-17)16-20-13-5-2-6-14-20;;/h1-14H,15-16H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide?
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 422.16 g/mol, XLogP of -3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 3036637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).