1-heptyl-2-methylpyridin-1-ium;methanesulfonate

C14H25NO3S — CID 171569976

IUPAC1-heptyl-2-methylpyridin-1-ium;methanesulfonate
SMILESCCCCCCC[n+]1ccccc1C.CS(=O)(=O)[O-]
InChIInChI=1S/C13H22N.CH4O3S/c1-3-4-5-6-8-11-14-12-9-7-10-13(14)2;1-5(2,3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNNWDKNORWFQUPX-UHFFFAOYSA-M
MW287.42 g/mol
LogP2.41
Rot. Bonds6

About 1-heptyl-2-methylpyridin-1-ium;methanesulfonate

1-heptyl-2-methylpyridin-1-ium;methanesulfonate (PubChem CID 171569976) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-heptyl-2-methylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-heptyl-2-methylpyridin-1-ium;methanesulfonate
PubChem CID171569976
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-heptyl-2-methylpyridin-1-ium;methanesulfonate
SMILESCCCCCCC[n+]1ccccc1C.CS(=O)(=O)[O-]
InChIInChI=1S/C13H22N.CH4O3S/c1-3-4-5-6-8-11-14-12-9-7-10-13(14)2;1-5(2,3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNNWDKNORWFQUPX-UHFFFAOYSA-M
XLogP2.41
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
1-butyl-2-methylpyridin-1-ium
CID 13240378
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
1-hexadecylpyridin-1-ium-2-sulfonate
CID 89303849
1-hexadecyl-2-methylpyridin-1-ium;N-phenylcarbamate
CID 175551422
1-butyl-2-propylpyridin-1-ium;methanesulfonate
CID 171571386
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylpyridin-1-ium;methanesulfonate?
The IUPAC name of 1-heptyl-2-methylpyridin-1-ium;methanesulfonate (CID 171569976) is 1-heptyl-2-methylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-heptyl-2-methylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-heptyl-2-methylpyridin-1-ium;methanesulfonate is CCCCCCC[n+]1ccccc1C.CS(=O)(=O)[O-].
What is the InChIKey of 1-heptyl-2-methylpyridin-1-ium;methanesulfonate?
The InChIKey is NNWDKNORWFQUPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CH4O3S/c1-3-4-5-6-8-11-14-12-9-7-10-13(14)2;1-5(2,3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-heptyl-2-methylpyridin-1-ium;methanesulfonate?
1-heptyl-2-methylpyridin-1-ium;methanesulfonate has a molecular weight of 287.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171569976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).