1-methyl-2-(4-methylpentyl)pyridin-1-ium

C12H20N+ — CID 58357284

IUPAC1-methyl-2-(4-methylpentyl)pyridin-1-ium
SMILESCC(C)CCCc1cccc[n+]1C
InChIInChI=1S/C12H20N/c1-11(2)7-6-9-12-8-4-5-10-13(12)3/h4-5,8,10-11H,6-7,9H2,1-3H3/q+1
InChIKeyUVOLRXLVQFQKTM-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.49
Rot. Bonds4

About 1-methyl-2-(4-methylpentyl)pyridin-1-ium

1-methyl-2-(4-methylpentyl)pyridin-1-ium (PubChem CID 58357284) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-methyl-2-(4-methylpentyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(4-methylpentyl)pyridin-1-ium
PubChem CID58357284
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1-methyl-2-(4-methylpentyl)pyridin-1-ium
SMILESCC(C)CCCc1cccc[n+]1C
InChIInChI=1S/C12H20N/c1-11(2)7-6-9-12-8-4-5-10-13(12)3/h4-5,8,10-11H,6-7,9H2,1-3H3/q+1
InChIKeyUVOLRXLVQFQKTM-UHFFFAOYSA-N
XLogP2.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.49
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-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
CID 172728060
bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane
CID 90993522
2-methyl-1-(4-methylpentoxy)pyridin-1-ium
CID 162406580
1-methyl-2-(phenylselanylmethyl)pyridin-1-ium
CID 51358024
4-(4-methylpentyl)phenol;phenol
CID 174866001
1-(4-methylpentyl)-3-phenylbenzene
CID 19790542
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
2-[(4-methoxyphenoxy)methyl]-1-methylpyridin-1-ium
CID 852380
1-(4-methylpentyl)-2-prop-1-en-2-ylbenzene
CID 177208667

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylpentyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(4-methylpentyl)pyridin-1-ium (CID 58357284) is 1-methyl-2-(4-methylpentyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(4-methylpentyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(4-methylpentyl)pyridin-1-ium is CC(C)CCCc1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(4-methylpentyl)pyridin-1-ium?
The InChIKey is UVOLRXLVQFQKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-11(2)7-6-9-12-8-4-5-10-13(12)3/h4-5,8,10-11H,6-7,9H2,1-3H3/q+1.
What are the key properties of 1-methyl-2-(4-methylpentyl)pyridin-1-ium?
1-methyl-2-(4-methylpentyl)pyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylpentyl)pyridin-1-ium is sourced from PubChem (CID 58357284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).