5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine

C16H18F4N3O4S+ — CID 146272189

IUPAC5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine
SMILESCCS(=O)(=O)c1cc(N)c[n+](OC)c1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C16H18F4N3O4S/c1-3-28(24,25)13-6-10(21)8-23(26-2)14(13)12-5-4-11(7-22-12)27-9-16(19,20)15(17)18/h4-8,15H,3,9,21H2,1-2H3/q+1
InChIKeyIGXMXGJGPOPYGM-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.75
Rot. Bonds8

About 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine

5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine (PubChem CID 146272189) has the molecular formula C16H18F4N3O4S+ and a molecular weight of 424.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine
PubChem CID146272189
Molecular FormulaC16H18F4N3O4S+
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Name5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine
SMILESCCS(=O)(=O)c1cc(N)c[n+](OC)c1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C16H18F4N3O4S/c1-3-28(24,25)13-6-10(21)8-23(26-2)14(13)12-5-4-11(7-22-12)27-9-16(19,20)15(17)18/h4-8,15H,3,9,21H2,1-2H3/q+1
InChIKeyIGXMXGJGPOPYGM-UHFFFAOYSA-N
XLogP1.75
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine with MolForge

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Launch Full Analysis

Related Compounds

diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane
CID 146272190
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine
CID 134166754
1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethanone
CID 83119686
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166741
5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl chloride
CID 121268116
N-methyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]propan-1-amine
CID 112584809
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
CID 122467220
(Z)-2-ethylsulfanyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine
CID 129093045
(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969
2-(2,2,3,3-tetrafluoropropoxy)anthracene-9,10-dione
CID 21180057
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine?
The IUPAC name of 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine (CID 146272189) is 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine.
What is the SMILES notation for 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine?
The canonical SMILES for 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine is CCS(=O)(=O)c1cc(N)c[n+](OC)c1-c1ccc(OCC(F)(F)C(F)F)cn1.
What is the InChIKey of 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine?
The InChIKey is IGXMXGJGPOPYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N3O4S/c1-3-28(24,25)13-6-10(21)8-23(26-2)14(13)12-5-4-11(7-22-12)27-9-16(19,20)15(17)18/h4-8,15H,3,9,21H2,1-2H3/q+1.
What are the key properties of 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine?
5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine has a molecular weight of 424.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine is sourced from PubChem (CID 146272189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).