1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine

C21H23N2S+ — CID 170194374

IUPAC1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine
SMILESCC(C)=CSc1c(N)cc[n+](C)c1-c1ccc2ccccc2c1C
InChIInChI=1S/C21H22N2S/c1-14(2)13-24-21-19(22)11-12-23(4)20(21)18-10-9-16-7-5-6-8-17(16)15(18)3/h5-13,22H,1-4H3/p+1
InChIKeyXILJREXTESBRLD-UHFFFAOYSA-O
MW335.50 g/mol
LogP5.24
Rot. Bonds3

About 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine

1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine (PubChem CID 170194374) has the molecular formula C21H23N2S+ and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine
PubChem CID170194374
Molecular FormulaC21H23N2S+
Molecular Weight335.50 g/mol
Exact Mass335.16
IUPAC Name1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine
SMILESCC(C)=CSc1c(N)cc[n+](C)c1-c1ccc2ccccc2c1C
InChIInChI=1S/C21H22N2S/c1-14(2)13-24-21-19(22)11-12-23(4)20(21)18-10-9-16-7-5-6-8-17(16)15(18)3/h5-13,22H,1-4H3/p+1
InChIKeyXILJREXTESBRLD-UHFFFAOYSA-O
XLogP5.24
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 153422116
10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 167427603
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
3-methyl-4-(1-methylnaphthalen-2-yl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 159973513
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
1-methyl-2-(2-methylnaphthalen-1-yl)-3-phenylpyridin-1-ium
CID 172528370
(3-amino-2-methylphenyl)-naphthalen-1-ylmethanol
CID 91678603
(S)-(3-amino-2-methylphenyl)-naphthalen-1-ylmethanol
CID 100804210
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-methyl-1-[2-methyl-3-(1-methylnaphthalen-2-yl)naphthalen-1-yl]-3-(1-methylnaphthalen-2-yl)naphthalene
CID 123673434

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine?
The IUPAC name of 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine (CID 170194374) is 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine.
What is the SMILES notation for 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine?
The canonical SMILES for 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine is CC(C)=CSc1c(N)cc[n+](C)c1-c1ccc2ccccc2c1C.
What is the InChIKey of 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine?
The InChIKey is XILJREXTESBRLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2S/c1-14(2)13-24-21-19(22)11-12-23(4)20(21)18-10-9-16-7-5-6-8-17(16)15(18)3/h5-13,22H,1-4H3/p+1.
What are the key properties of 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine?
1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine has a molecular weight of 335.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine is sourced from PubChem (CID 170194374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).