6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide

C42H67BrN4O2S2 — CID 23154202

About 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide

6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide (PubChem CID 23154202) has the molecular formula C42H67BrN4O2S2 and a molecular weight of 804.06 g/mol. Its IUPAC name is 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide.

Molecular Properties

• Compound Name: 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide
• PubChem CID: 23154202
• Molecular Formula: C42H67BrN4O2S2
• Molecular Weight: 804.06 g/mol
• Exact Mass: 802.39
• IUPAC Name: 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide
• SMILES: CCCCCCC1(CCCCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=S)CCCCC[N+]34CCC(CC3)CC4)c2)N1.[Br-]
• InChI: InChI=1S/C42H66N4O2S2.BrH/c1-5-7-9-13-25-42(26-14-10-8-6-2)33-50(47,48)39-21-20-37(45(3)4)32-38(39)41(44-42)35-17-16-18-36(31-35)43-40(49)19-12-11-15-27-46-28-22-34(23-29-46)24-30-46;/h16-18,20-21,31-32,34,41,44H,5-15,19,22-30,33H2,1-4H3;1H
• InChIKey: DKXGNBMVYATIQH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.06
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide?

The IUPAC name of 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide (CID 23154202) is 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide.

What is the SMILES notation for 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide?

The canonical SMILES for 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide is CCCCCCC1(CCCCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=S)CCCCC[N+]34CCC(CC3)CC4)c2)N1.[Br-].

What is the InChIKey of 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide?

The InChIKey is DKXGNBMVYATIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O2S2.BrH/c1-5-7-9-13-25-42(26-14-10-8-6-2)33-50(47,48)39-21-20-37(45(3)4)32-38(39)41(44-42)35-17-16-18-36(31-35)43-40(49)19-12-11-15-27-46-28-22-34(23-29-46)24-30-46;/h16-18,20-21,31-32,34,41,44H,5-15,19,22-30,33H2,1-4H3;1H.

What are the key properties of 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide?

6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide has a molecular weight of 804.06 g/mol, XLogP of 6.83, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-azoniabicyclo[2.2.2]octan-1-yl)-N-[3-[7-(dimethylamino)-3,3-dihexyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]hexanethioamide bromide is sourced from PubChem (CID 23154202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).