2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

C20H30N2+2 — CID 11455659

IUPAC2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCc1cccc[n+]1CCCCCCCC[n+]1ccccc1C
InChIInChI=1S/C20H30N2/c1-19-13-7-11-17-21(19)15-9-5-3-4-6-10-16-22-18-12-8-14-20(22)2/h7-8,11-14,17-18H,3-6,9-10,15-16H2,1-2H3/q+2
InChIKeyIAQVHTXFVJQBFB-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.92
Rot. Bonds9

About 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (PubChem CID 11455659) has the molecular formula C20H30N2+2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
PubChem CID11455659
Molecular FormulaC20H30N2+2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCc1cccc[n+]1CCCCCCCC[n+]1ccccc1C
InChIInChI=1S/C20H30N2/c1-19-13-7-11-17-21(19)15-9-5-3-4-6-10-16-22-18-12-8-14-20(22)2/h7-8,11-14,17-18H,3-6,9-10,15-16H2,1-2H3/q+2
InChIKeyIAQVHTXFVJQBFB-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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Related Compounds

2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
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
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743189
2-methyl-1-propylpyridin-1-ium
CID 3808515
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium
CID 58112956
1,12-dibromododeca-5,7-diyne;2-methyl-1-[12-(2-methylpyridin-1-ium-1-yl)dodeca-5,7-diynyl]pyridin-1-ium
CID 159207214
2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 72721468
2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
CID 24742087

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (CID 11455659) is 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is Cc1cccc[n+]1CCCCCCCC[n+]1ccccc1C.
What is the InChIKey of 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The InChIKey is IAQVHTXFVJQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-19-13-7-11-17-21(19)15-9-5-3-4-6-10-16-22-18-12-8-14-20(22)2/h7-8,11-14,17-18H,3-6,9-10,15-16H2,1-2H3/q+2.
What are the key properties of 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
2-methyl-1-[8-(2-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 2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is sourced from PubChem (CID 11455659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).