4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride

C51H73ClN12O8S2 — CID 159668069

About 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride

4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride (PubChem CID 159668069) has the molecular formula C51H73ClN12O8S2 and a molecular weight of 1081.81 g/mol. Its IUPAC name is 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride.

Molecular Properties

• Compound Name: 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
• PubChem CID: 159668069
• Molecular Formula: C51H73ClN12O8S2
• Molecular Weight: 1081.81 g/mol
• Exact Mass: 1080.48
• IUPAC Name: 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(NCCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.[Cl-]
• InChI: InChI=1S/C22H31N5O4S.C17H22N4.C12H19N3O4S.ClH/c1-15-11-18-19(12-16(15)2)25-14-17(13-23)20(18)24-9-7-6-8-10-26-32(29,30)27-21(28)31-22(3,4)5;1-12-8-15-16(9-13(12)2)21-11-14(10-19)17(15)20-7-5-3-4-6-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h11-12,14,26H,6-10H2,1-5H3,(H,24,25)(H,27,28);8-9,11H,3-7,18H2,1-2H3,(H,20,21);6-9H,1-5H3;1H
• InChIKey: QKWPOASWCIKOSM-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 287.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.81
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride?

The IUPAC name of 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride (CID 159668069) is 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride.

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

The canonical SMILES for 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]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(NCCCCCN)c2cc1C.Cc1cc2ncc(C#N)c(NCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.[Cl-].

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

The InChIKey is QKWPOASWCIKOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S.C17H22N4.C12H19N3O4S.ClH/c1-15-11-18-19(12-16(15)2)25-14-17(13-23)20(18)24-9-7-6-8-10-26-32(29,30)27-21(28)31-22(3,4)5;1-12-8-15-16(9-13(12)2)21-11-14(10-19)17(15)20-7-5-3-4-6-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h11-12,14,26H,6-10H2,1-5H3,(H,24,25)(H,27,28);8-9,11H,3-7,18H2,1-2H3,(H,20,21);6-9H,1-5H3;1H.

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

4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride has a molecular weight of 1081.81 g/mol, XLogP of 4.59, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride is sourced from PubChem (CID 159668069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).