tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride

C43H64Cl2N11O6S2+ — CID 161360788

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride (PubChem CID 161360788) has the molecular formula C43H64Cl2N11O6S2+ and a molecular weight of 966.10 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride
• PubChem CID: 161360788
• Molecular Formula: C43H64Cl2N11O6S2+
• Molecular Weight: 966.10 g/mol
• Exact Mass: 964.39
• IUPAC Name: tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.Cl.Cl
• InChI: InChI=1S/C16H22N4O2S.C15H20N4.C12H19N3O4S.2ClH/c1-12-9-14-15(10-13(12)2)17-11-18-16(14)19-5-4-6-20(8-7-19)23(3,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;/h9-11H,4-8H2,1-3H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;2*1H/p+1
• InChIKey: RTMTZPCQFIYZCA-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 187.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.10
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride?

The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride (CID 161360788) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride.

What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride?

The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.Cl.Cl.

What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride?

The InChIKey is RTMTZPCQFIYZCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O2S.C15H20N4.C12H19N3O4S.2ClH/c1-12-9-14-15(10-13(12)2)17-11-18-16(14)19-5-4-6-20(8-7-19)23(3,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;/h9-11H,4-8H2,1-3H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;2*1H/p+1.

What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride?

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride has a molecular weight of 966.10 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;dihydrochloride is sourced from PubChem (CID 161360788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).