tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride

C78H110Cl5N17O12S5 — CID 161194563

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride (PubChem CID 161194563) has the molecular formula C78H110Cl5N17O12S5 and a molecular weight of 1815.44 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride
• PubChem CID: 161194563
• Molecular Formula: C78H110Cl5N17O12S5
• Molecular Weight: 1815.44 g/mol
• Exact Mass: 1811.56
• IUPAC Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(C3=CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3=CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cl.Cl.Cl.Cl.[Cl-]
• InChI: InChI=1S/C17H23N3O2S.C17H21N3O2S.C16H22N4O2S.C16H20N4O2S.C12H19N3O4S.5ClH/c2*1-12-9-15-16(10-13(12)2)18-11-19-17(15)14-5-4-7-20(8-6-14)23(3,21)22;2*1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-20(7-5-13)23(17,21)22;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;;;;/h9-11,14H,4-8H2,1-3H3;5,9-11H,4,6-8H2,1-3H3;8-10,13H,3-7H2,1-2H3,(H2,17,21,22);4,8-10H,3,5-7H2,1-2H3,(H2,17,21,22);6-9H,1-5H3;5*1H
• InChIKey: XABWFSKLDJLDIT-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 384.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.44
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', '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;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride?

The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride (CID 161194563) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride.

What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride?

The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(C3=CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3=CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(C3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cl.Cl.Cl.Cl.[Cl-].

What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride?

The InChIKey is XABWFSKLDJLDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C17H21N3O2S.C16H22N4O2S.C16H20N4O2S.C12H19N3O4S.5ClH/c2*1-12-9-15-16(10-13(12)2)18-11-19-17(15)14-5-4-7-20(8-6-14)23(3,21)22;2*1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-20(7-5-13)23(17,21)22;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;;;;/h9-11,14H,4-8H2,1-3H3;5,9-11H,4,6-8H2,1-3H3;8-10,13H,3-7H2,1-2H3,(H2,17,21,22);4,8-10H,3,5-7H2,1-2H3,(H2,17,21,22);6-9H,1-5H3;5*1H.

What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride?

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride has a molecular weight of 1815.44 g/mol, XLogP of 8.76, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride is sourced from PubChem (CID 161194563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).