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

C65H81Cl5F2N6O12S3 — CID 161217401

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

6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride (PubChem CID 161217401) has the molecular formula C65H81Cl5F2N6O12S3 and a molecular weight of 1449.85 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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride
• PubChem CID: 161217401
• Molecular Formula: C65H81Cl5F2N6O12S3
• Molecular Weight: 1449.85 g/mol
• Exact Mass: 1446.35
• IUPAC Name: 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride
• SMILES: CN1c2ccccc2C([NH2+]CCCCCCC(=O)O)c2cc(F)c(Cl)cc2S1(=O)=O.Cc1cc2c(cc1Cl)C([NH2+]CCCCCCC(=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/C22H27ClN2O4S.C22H27FN2O4S.C21H24ClFN2O4S.3ClH/c2*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;1-25-18-9-6-5-8-14(18)21(24-11-7-3-2-4-10-20(26)27)15-12-17(23)16(22)13-19(15)30(25,28)29;;;/h2*6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27);5-6,8-9,12-13,21,24H,2-4,7,10-11H2,1H3,(H,26,27);3*1H
• InChIKey: ZKXIBONSXOTHQT-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 273.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.85
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride (CID 161217401) is 6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride is CN1c2ccccc2C([NH2+]CCCCCCC(=O)O)c2cc(F)c(Cl)cc2S1(=O)=O.Cc1cc2c(cc1Cl)C([NH2+]CCCCCCC(=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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride?

The InChIKey is ZKXIBONSXOTHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S.C22H27FN2O4S.C21H24ClFN2O4S.3ClH/c2*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;1-25-18-9-6-5-8-14(18)21(24-11-7-3-2-4-10-20(26)27)15-12-17(23)16(22)13-19(15)30(25,28)29;;;/h2*6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27);5-6,8-9,12-13,21,24H,2-4,7,10-11H2,1H3,(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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride?

6-carboxyhexyl-(2-chloro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(3-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride has a molecular weight of 1449.85 g/mol, XLogP of 0.75, 24 rotatable bonds, 6 hydrogen bond donors, and 9 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-chloro-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;6-carboxyhexyl-(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;trichloride is sourced from PubChem (CID 161217401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).