tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride

C45H70ClN12O8S2+ — CID 159450323

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride (PubChem CID 159450323) has the molecular formula C45H70ClN12O8S2+ and a molecular weight of 1006.72 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride
• PubChem CID: 159450323
• Molecular Formula: C45H70ClN12O8S2+
• Molecular Weight: 1006.72 g/mol
• Exact Mass: 1005.46
• IUPAC Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(NCCCCN)c2cc1C.Cc1cc2ncnc(NCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cl
• InChI: InChI=1S/C19H29N5O4S.C14H20N4.C12H19N3O4S.ClH/c1-13-10-15-16(11-14(13)2)21-12-22-17(15)20-8-6-7-9-23-29(26,27)24-18(25)28-19(3,4)5;1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-6-4-3-5-15;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h10-12,23H,6-9H2,1-5H3,(H,24,25)(H,20,21,22);7-9H,3-6,15H2,1-2H3,(H,16,17,18);6-9H,1-5H3;1H/p+1
• InChIKey: BPWRSXQKZZBUEO-UHFFFAOYSA-O
• XLogP: 6.27
• TPSA: 265.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.72
LogP ≤ 5	6.27
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 tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride?

The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride (CID 159450323) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride?

The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(NCCCCN)c2cc1C.Cc1cc2ncnc(NCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cl.

What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride?

The InChIKey is BPWRSXQKZZBUEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N5O4S.C14H20N4.C12H19N3O4S.ClH/c1-13-10-15-16(11-14(13)2)21-12-22-17(15)20-8-6-7-9-23-29(26,27)24-18(25)28-19(3,4)5;1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-6-4-3-5-15;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h10-12,23H,6-9H2,1-5H3,(H,24,25)(H,20,21,22);7-9H,3-6,15H2,1-2H3,(H,16,17,18);6-9H,1-5H3;1H/p+1.

What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride?

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 1006.72 g/mol, XLogP of 6.27, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 159450323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).