1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid

C18H34NO3S+ — CID 175583411

IUPAC1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
SMILESCCCCCCCCCC[N+]1=CC=CC(=C1)CC.CS(=O)(=O)O
InChIInChI=1S/C17H30N.CH4O3S/c1-3-5-6-7-8-9-10-11-14-18-15-12-13-17(4-2)16-18;1-5(2,3)4/h12-13,15-16H,3-11,14H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyBVIGJVHGFLCPLU-UHFFFAOYSA-N
MW344.50 g/mol
LogP—
Rot. Bonds10

About 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid

1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid (PubChem CID 175583411) has the molecular formula C18H34NO3S+ and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid.

Molecular Properties

Compound Name1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid
PubChem CID175583411
Molecular FormulaC18H34NO3S+
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
SMILESCCCCCCCCCC[N+]1=CC=CC(=C1)CC.CS(=O)(=O)O
InChIInChI=1S/C17H30N.CH4O3S/c1-3-5-6-7-8-9-10-11-14-18-15-12-13-17(4-2)16-18;1-5(2,3)4/h12-13,15-16H,3-11,14H2,1-2H3;1H3,(H,2,3,4)/q+1;
InChIKeyBVIGJVHGFLCPLU-UHFFFAOYSA-N
XLogP—
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity271

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
H-Bond Donors ≤ 51
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

Cetylpyridinium Chloride
CID 31239
Cetylpyridinium Bromide
CID 8816
Cetylpyridinium
CID 2683
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307
Cetylpyridinium chloride monohydrate
CID 22324
3-Propylpyridine
CID 78405
4-Pyridineethanesulfonic acid
CID 96722
Miripirium chloride
CID 17671
Miripirium
CID 17672
3-Hexylpyridine
CID 22766
3-(1-Pyridinio)-1-propanesulfonate
CID 84929

Frequently Asked Questions

What is the IUPAC name of 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid?
The IUPAC name of 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid (CID 175583411) is 1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid.
What is the SMILES notation for 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid?
The canonical SMILES for 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid is CCCCCCCCCC[N+]1=CC=CC(=C1)CC.CS(=O)(=O)O.
What is the InChIKey of 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid?
The InChIKey is BVIGJVHGFLCPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N.CH4O3S/c1-3-5-6-7-8-9-10-11-14-18-15-12-13-17(4-2)16-18;1-5(2,3)4/h12-13,15-16H,3-11,14H2,1-2H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid?
1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid has a molecular weight of 344.50 g/mol, XLogP of not available, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Decyl-3-ethylpyridin-1-ium;methanesulfonic acid is sourced from PubChem (CID 175583411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).