4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride

C49H67ClN10O8S4 — CID 160772700

IUPAC4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(SCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.[Cl-]
InChIInChI=1S/C21H28N4O4S2.C16H19N3S.C12H19N3O4S.ClH/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5;1-11-7-14-15(8-12(11)2)19-10-13(9-18)16(14)20-6-4-3-5-17;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10H,3-6,17H2,1-2H3;6-9H,1-5H3;1H
InChIKeyWSNUROWPJBOUMJ-UHFFFAOYSA-N
MW1087.86 g/mol
LogP5.17
Rot. Bonds16

About 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride

4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride (PubChem CID 160772700) has the molecular formula C49H67ClN10O8S4 and a molecular weight of 1087.86 g/mol. Its IUPAC name is 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride.

Molecular Properties

Compound Name4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
PubChem CID160772700
Molecular FormulaC49H67ClN10O8S4
Molecular Weight1087.86 g/mol
Exact Mass1086.37
IUPAC Name4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(SCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.[Cl-]
InChIInChI=1S/C21H28N4O4S2.C16H19N3S.C12H19N3O4S.ClH/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5;1-11-7-14-15(8-12(11)2)19-10-13(9-18)16(14)20-6-4-3-5-17;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10H,3-6,17H2,1-2H3;6-9H,1-5H3;1H
InChIKeyWSNUROWPJBOUMJ-UHFFFAOYSA-N
XLogP5.17
TPSA263.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.86
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride?
The IUPAC name of 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride (CID 160772700) is 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride.
What is the SMILES notation for 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride?
The canonical SMILES for 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(SCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.[Cl-].
What is the InChIKey of 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride?
The InChIKey is WSNUROWPJBOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2.C16H19N3S.C12H19N3O4S.ClH/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5;1-11-7-14-15(8-12(11)2)19-10-13(9-18)16(14)20-6-4-3-5-17;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10H,3-6,17H2,1-2H3;6-9H,1-5H3;1H.
What are the key properties of 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride?
4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride has a molecular weight of 1087.86 g/mol, XLogP of 5.17, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride is sourced from PubChem (CID 160772700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).