bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron

C46H54N6O8S2 — CID 25058200

About bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron

bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron (PubChem CID 25058200) has the molecular formula C46H54N6O8S2 and a molecular weight of 883.11 g/mol. Its IUPAC name is bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron.

Molecular Properties

• Compound Name: bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron
• PubChem CID: 25058200
• Molecular Formula: C46H54N6O8S2
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.34
• IUPAC Name: bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron
• SMILES: O=C([O-])/C=C/C(=O)[O-].OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.[H+].[H+]
• InChI: InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N
• XLogP: 2.98
• TPSA: 176.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron?

The IUPAC name of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron (CID 25058200) is bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron.

What is the SMILES notation for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron?

The canonical SMILES for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron is O=C([O-])/C=C/C(=O)[O-].OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.[H+].[H+].

What is the InChIKey of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron?

The InChIKey is ZTHJULTYCAQOIJ-WXXKFALUSA-N. The full InChI is InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron?

bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron has a molecular weight of 883.11 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioate;hydron is sourced from PubChem (CID 25058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).