4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide

C19H28Br2N2 — CID 10527247

IUPAC4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
SMILESCc1cc[n+](CCCCCCC[n+]2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H28N2.2BrH/c1-18-8-14-20(15-9-18)12-6-4-3-5-7-13-21-16-10-19(2)11-17-21;;/h8-11,14-17H,3-7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyAXEJPCQOULVLLM-UHFFFAOYSA-L
MW444.26 g/mol
LogP-2.46
Rot. Bonds8

About 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide

4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide (PubChem CID 10527247) has the molecular formula C19H28Br2N2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
PubChem CID10527247
Molecular FormulaC19H28Br2N2
Molecular Weight444.26 g/mol
Exact Mass442.06
IUPAC Name4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
SMILESCc1cc[n+](CCCCCCC[n+]2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H28N2.2BrH/c1-18-8-14-20(15-9-18)12-6-4-3-5-7-13-21-16-10-19(2)11-17-21;;/h8-11,14-17H,3-7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyAXEJPCQOULVLLM-UHFFFAOYSA-L
XLogP-2.46
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 5-2.46
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'}

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Related Compounds

4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
CID 53320727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide?
The IUPAC name of 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide (CID 10527247) is 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide is Cc1cc[n+](CCCCCCC[n+]2ccc(C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide?
The InChIKey is AXEJPCQOULVLLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H28N2.2BrH/c1-18-8-14-20(15-9-18)12-6-4-3-5-7-13-21-16-10-19(2)11-17-21;;/h8-11,14-17H,3-7,12-13H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide?
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide has a molecular weight of 444.26 g/mol, XLogP of -2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide is sourced from PubChem (CID 10527247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).