4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

C20H30N2+2 — CID 10813744

IUPAC4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C20H30N2/c1-19-9-15-21(16-10-19)13-7-5-3-4-6-8-14-22-17-11-20(2)12-18-22/h9-12,15-18H,3-8,13-14H2,1-2H3/q+2
InChIKeyBIERVCOWKKZNLI-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.92
Rot. Bonds9

About 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (PubChem CID 10813744) has the molecular formula C20H30N2+2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
PubChem CID10813744
Molecular FormulaC20H30N2+2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C20H30N2/c1-19-9-15-21(16-10-19)13-7-5-3-4-6-8-14-22-17-11-20(2)12-18-22/h9-12,15-18H,3-8,13-14H2,1-2H3/q+2
InChIKeyBIERVCOWKKZNLI-UHFFFAOYSA-N
XLogP3.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (CID 10813744) is 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is Cc1cc[n+](CCCCCCCC[n+]2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The InChIKey is BIERVCOWKKZNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-19-9-15-21(16-10-19)13-7-5-3-4-6-8-14-22-17-11-20(2)12-18-22/h9-12,15-18H,3-8,13-14H2,1-2H3/q+2.
What are the key properties of 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium has a molecular weight of 298.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is sourced from PubChem (CID 10813744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).