3-butyl-1-decylpyridin-1-ium;methanesulfonate

C20H37NO3S — CID 171571359

IUPAC3-butyl-1-decylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCC[n+]1cccc(CCCC)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C19H34N.CH4O3S/c1-3-5-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-6-4-2;1-5(2,3)4/h13,15,17-18H,3-12,14,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOTCIZDLAXKAEML-UHFFFAOYSA-M
MW371.59 g/mol
LogP4.62
Rot. Bonds12

About 3-butyl-1-decylpyridin-1-ium;methanesulfonate

3-butyl-1-decylpyridin-1-ium;methanesulfonate (PubChem CID 171571359) has the molecular formula C20H37NO3S and a molecular weight of 371.59 g/mol. Its IUPAC name is 3-butyl-1-decylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name3-butyl-1-decylpyridin-1-ium;methanesulfonate
PubChem CID171571359
Molecular FormulaC20H37NO3S
Molecular Weight371.59 g/mol
Exact Mass371.25
IUPAC Name3-butyl-1-decylpyridin-1-ium;methanesulfonate
SMILESCCCCCCCCCC[n+]1cccc(CCCC)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C19H34N.CH4O3S/c1-3-5-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-6-4-2;1-5(2,3)4/h13,15,17-18H,3-12,14,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOTCIZDLAXKAEML-UHFFFAOYSA-M
XLogP4.62
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 54.62
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

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-decylpyridin-1-ium;methanesulfonate?
The IUPAC name of 3-butyl-1-decylpyridin-1-ium;methanesulfonate (CID 171571359) is 3-butyl-1-decylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 3-butyl-1-decylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 3-butyl-1-decylpyridin-1-ium;methanesulfonate is CCCCCCCCCC[n+]1cccc(CCCC)c1.CS(=O)(=O)[O-].
What is the InChIKey of 3-butyl-1-decylpyridin-1-ium;methanesulfonate?
The InChIKey is OTCIZDLAXKAEML-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.CH4O3S/c1-3-5-7-8-9-10-11-12-16-20-17-13-15-19(18-20)14-6-4-2;1-5(2,3)4/h13,15,17-18H,3-12,14,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-butyl-1-decylpyridin-1-ium;methanesulfonate?
3-butyl-1-decylpyridin-1-ium;methanesulfonate has a molecular weight of 371.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-decylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171571359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).