2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide

C28H38Br2N2 — CID 24743189

IUPAC2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCc1cccc[n+]1CCCCCc1cccc(CCCCC[n+]2ccccc2C)c1.[Br-].[Br-]
InChIInChI=1S/C28H38N2.2BrH/c1-25-14-7-11-22-29(25)20-9-3-5-16-27-18-13-19-28(24-27)17-6-4-10-21-30-23-12-8-15-26(30)2;;/h7-8,11-15,18-19,22-24H,3-6,9-10,16-17,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBISXLYGCELBBAV-UHFFFAOYSA-L
MW562.43 g/mol
LogP-0.29
Rot. Bonds12

About 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide

2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide (PubChem CID 24743189) has the molecular formula C28H38Br2N2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
PubChem CID24743189
Molecular FormulaC28H38Br2N2
Molecular Weight562.43 g/mol
Exact Mass560.14
IUPAC Name2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCc1cccc[n+]1CCCCCc1cccc(CCCCC[n+]2ccccc2C)c1.[Br-].[Br-]
InChIInChI=1S/C28H38N2.2BrH/c1-25-14-7-11-22-29(25)20-9-3-5-16-27-18-13-19-28(24-27)17-6-4-10-21-30-23-12-8-15-26(30)2;;/h7-8,11-15,18-19,22-24H,3-6,9-10,16-17,20-21H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyBISXLYGCELBBAV-UHFFFAOYSA-L
XLogP-0.29
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide with MolForge

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Related Compounds

2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
1-[3-[3-[3-(2,4-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-2,4-dimethylpyridin-1-ium
CID 69030208
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
1-butyl-2-methylpyridin-1-ium
CID 13240378
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
CID 71429960
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 72721468
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
2-methyl-1-propylpyridin-1-ium
CID 3808515
2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
CID 166057323
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The IUPAC name of 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide (CID 24743189) is 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide.
What is the SMILES notation for 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The canonical SMILES for 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide is Cc1cccc[n+]1CCCCCc1cccc(CCCCC[n+]2ccccc2C)c1.[Br-].[Br-].
What is the InChIKey of 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The InChIKey is BISXLYGCELBBAV-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H38N2.2BrH/c1-25-14-7-11-22-29(25)20-9-3-5-16-27-18-13-19-28(24-27)17-6-4-10-21-30-23-12-8-15-26(30)2;;/h7-8,11-15,18-19,22-24H,3-6,9-10,16-17,20-21H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide has a molecular weight of 562.43 g/mol, XLogP of -0.29, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).