1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine

C17H17N2S+ — CID 10620540

IUPAC1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine
SMILESCSc1c[n+](C)c2ccccc2c1Nc1ccccc1
InChIInChI=1S/C17H16N2S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13/h3-12H,1-2H3/p+1
InChIKeyGXPBKBWMKHBFBK-UHFFFAOYSA-O
MW281.40 g/mol
LogP4.13
Rot. Bonds3

About 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine

1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine (PubChem CID 10620540) has the molecular formula C17H17N2S+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine
PubChem CID10620540
Molecular FormulaC17H17N2S+
Molecular Weight281.40 g/mol
Exact Mass281.11
IUPAC Name1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine
SMILESCSc1c[n+](C)c2ccccc2c1Nc1ccccc1
InChIInChI=1S/C17H16N2S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13/h3-12H,1-2H3/p+1
InChIKeyGXPBKBWMKHBFBK-UHFFFAOYSA-O
XLogP4.13
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine;methyl sulfate
CID 10620539
4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium
CID 101348077
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
5-methylphenanthridin-5-ium-8,9-diol
CID 12831238
2,6-difluoro-N-phenylaniline
CID 13387559
1-methyl-5-methylsulfanylquinolin-1-ium-3,4-diol
CID 90143851
1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 21408089
azane;N-phenylaniline
CID 67074378
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
6-amino-11-anilinotetracene-5,12-dione
CID 15531332
2-(methylsulfanylmethyl)-N-phenylaniline
CID 15727799

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine?
The IUPAC name of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine (CID 10620540) is 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine?
The canonical SMILES for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine is CSc1c[n+](C)c2ccccc2c1Nc1ccccc1.
What is the InChIKey of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine?
The InChIKey is GXPBKBWMKHBFBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2S/c1-19-12-16(20-2)17(14-10-6-7-11-15(14)19)18-13-8-4-3-5-9-13/h3-12H,1-2H3/p+1.
What are the key properties of 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine?
1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine has a molecular weight of 281.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine is sourced from PubChem (CID 10620540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).