4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride

C47H64ClN9O6S4 — CID 159565070

About 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride

4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride (PubChem CID 159565070) has the molecular formula C47H64ClN9O6S4 and a molecular weight of 1014.81 g/mol. Its IUPAC name is 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride.

Molecular Properties

• Compound Name: 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride
• PubChem CID: 159565070
• Molecular Formula: C47H64ClN9O6S4
• Molecular Weight: 1014.81 g/mol
• Exact Mass: 1013.36
• IUPAC Name: 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(SCCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCCNS(C)(=O)=O)c2cc1C.[Cl-]
• InChI: InChI=1S/C18H23N3O2S2.C17H21N3S.C12H19N3O4S.ClH/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)24-8-6-4-5-7-21-25(3,22)23;1-12-8-15-16(9-13(12)2)20-11-14(10-19)17(15)21-7-5-3-4-6-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h9-10,12,21H,4-8H2,1-3H3;8-9,11H,3-7,18H2,1-2H3;6-9H,1-5H3;1H
• InChIKey: BBHTXKGTXJBQJT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 225.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride?

The IUPAC name of 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride (CID 159565070) is 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride.

What is the SMILES notation for 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride?

The canonical SMILES for 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(SCCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCCNS(C)(=O)=O)c2cc1C.[Cl-].

What is the InChIKey of 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride?

The InChIKey is BBHTXKGTXJBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2.C17H21N3S.C12H19N3O4S.ClH/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)24-8-6-4-5-7-21-25(3,22)23;1-12-8-15-16(9-13(12)2)20-11-14(10-19)17(15)21-7-5-3-4-6-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h9-10,12,21H,4-8H2,1-3H3;8-9,11H,3-7,18H2,1-2H3;6-9H,1-5H3;1H.

What are the key properties of 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride?

4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride has a molecular weight of 1014.81 g/mol, XLogP of 5.14, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride is sourced from PubChem (CID 159565070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).