2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C17H24N2O4S — CID 175150056

IUPAC2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCCc1cc(OC)cc[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C8H13N2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-3-7-6-8(11-2)4-5-10(7)9/h4-5H,1-3H3,(H,10,11,12);4-6H,3,9H2,1-2H3/q;+1/p-1
InChIKeyVIORDAMYQYXNPS-UHFFFAOYSA-M
MW352.46 g/mol
LogP1.77
Rot. Bonds3

About 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate

2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 175150056) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID175150056
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESCCc1cc(OC)cc[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C8H13N2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-3-7-6-8(11-2)4-5-10(7)9/h4-5H,1-3H3,(H,10,11,12);4-6H,3,9H2,1-2H3/q;+1/p-1
InChIKeyVIORDAMYQYXNPS-UHFFFAOYSA-M
XLogP1.77
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
ethyl-(4-methoxyphenyl)-oxo-(2,4,6-trimethylphenyl)imino-λ6-sulfane
CID 138965608
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
CID 57320138
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 86667816

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 175150056) is 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is CCc1cc(OC)cc[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is VIORDAMYQYXNPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C8H13N2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-3-7-6-8(11-2)4-5-10(7)9/h4-5H,1-3H3,(H,10,11,12);4-6H,3,9H2,1-2H3/q;+1/p-1.
What are the key properties of 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 352.46 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 175150056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).