S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate

C19H23N2OS+ — CID 91166613

IUPACS-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
SMILESCC(=O)SCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C19H23N2OS/c1-16(22)23-15-14-21(3)19-8-6-17(7-9-19)4-5-18-10-12-20(2)13-11-18/h4-13H,14-15H2,1-3H3/q+1
InChIKeyMRODGDLIZSIVNE-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.40
Rot. Bonds6

About S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate

S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate (PubChem CID 91166613) has the molecular formula C19H23N2OS+ and a molecular weight of 327.47 g/mol. Its IUPAC name is S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
PubChem CID91166613
Molecular FormulaC19H23N2OS+
Molecular Weight327.47 g/mol
Exact Mass327.15
IUPAC NameS-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate
SMILESCC(=O)SCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C19H23N2OS/c1-16(22)23-15-14-21(3)19-8-6-17(7-9-19)4-5-18-10-12-20(2)13-11-18/h4-13H,14-15H2,1-3H3/q+1
InChIKeyMRODGDLIZSIVNE-UHFFFAOYSA-N
XLogP3.40
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[(3-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]ethyl]aniline
CID 89324018
N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 87298634
N-methyl-N-[3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
CID 123334730
N-methyl-4-[(E)-2-(1-methyl-2,3-dihydropyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 140586801
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
CID 90435800
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 23276209
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517

Frequently Asked Questions

What is the IUPAC name of S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate?
The IUPAC name of S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate (CID 91166613) is S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate is CC(=O)SCCN(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1.
What is the InChIKey of S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate?
The InChIKey is MRODGDLIZSIVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2OS/c1-16(22)23-15-14-21(3)19-8-6-17(7-9-19)4-5-18-10-12-20(2)13-11-18/h4-13H,14-15H2,1-3H3/q+1.
What are the key properties of S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate?
S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate has a molecular weight of 327.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyl] ethanethioate is sourced from PubChem (CID 91166613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).