6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride

C89H110Cl4F2N8O16S4 — CID 158256732

About 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride

6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride (PubChem CID 158256732) has the molecular formula C89H110Cl4F2N8O16S4 and a molecular weight of 1855.97 g/mol. Its IUPAC name is 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride.

Molecular Properties

• Compound Name: 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride
• PubChem CID: 158256732
• Molecular Formula: C89H110Cl4F2N8O16S4
• Molecular Weight: 1855.97 g/mol
• Exact Mass: 1852.56
• IUPAC Name: 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride
• SMILES: C#Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2[NH2+]CCCCCCC(=O)O.Cc1cc2c(cc1Cl)C([NH2+]CCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.Cc1cc2c(cc1F)C(NCCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.Cc1cc2c(cc1F)C([NH2+]CCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C23H26N2O4S.C22H27ClN2O4S.2C22H27FN2O4S.3ClH/c1-3-17-13-14-19-21(16-17)30(28,29)25(2)20-11-8-7-10-18(20)23(19)24-15-9-5-4-6-12-22(26)27;3*1-15-13-20-17(14-18(15)23)22(24-12-8-4-3-5-11-21(26)27)16-9-6-7-10-19(16)25(2)30(20,28)29;;;/h1,7-8,10-11,13-14,16,23-24H,4-6,9,12,15H2,2H3,(H,26,27);3*6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27);3*1H
• InChIKey: NBJZMEQJEUZWCL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 360.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.97
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride?

The IUPAC name of 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride (CID 158256732) is 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride.

What is the SMILES notation for 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride?

The canonical SMILES for 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride is C#Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2[NH2+]CCCCCCC(=O)O.Cc1cc2c(cc1Cl)C([NH2+]CCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.Cc1cc2c(cc1F)C(NCCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.Cc1cc2c(cc1F)C([NH2+]CCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride?

The InChIKey is NBJZMEQJEUZWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S.C22H27ClN2O4S.2C22H27FN2O4S.3ClH/c1-3-17-13-14-19-21(16-17)30(28,29)25(2)20-11-8-7-10-18(20)23(19)24-15-9-5-4-6-12-22(26)27;3*1-15-13-20-17(14-18(15)23)22(24-12-8-4-3-5-11-21(26)27)16-9-6-7-10-19(16)25(2)30(20,28)29;;;/h1,7-8,10-11,13-14,16,23-24H,4-6,9,12,15H2,2H3,(H,26,27);3*6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27);3*1H.

What are the key properties of 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride?

6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride has a molecular weight of 1855.97 g/mol, XLogP of 3.93, 32 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-ethynyl-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid;trichloride is sourced from PubChem (CID 158256732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).