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

C46H54N6O8S2 — CID 139068372

IUPACbis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate
SMILESO=C([O-])/C=C/C(=O)[O-].OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=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+
InChIKeyZTHJULTYCAQOIJ-WXXKFALUSA-N
MW883.11 g/mol
LogP-0.08
Rot. Bonds12

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

bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate (PubChem CID 139068372) 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-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate
PubChem CID139068372
Molecular FormulaC46H54N6O8S2
Molecular Weight883.11 g/mol
Exact Mass882.34
IUPAC Namebis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate
SMILESO=C([O-])/C=C/C(=O)[O-].OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=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+
InChIKeyZTHJULTYCAQOIJ-WXXKFALUSA-N
XLogP-0.08
TPSA179.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.11
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Seroquel
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Quetiapine-d8 (fumarate)
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CID 441261
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazine-1,4-diium-1-yl)ethoxy]ethanol;(E)-but-2-enedioate
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Quetiapine D4 fumarate
CID 45359087
2-(2-(4-(2-Thia-9-azatricyclo(9.4.0.03,8)pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl)(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl)ethoxy)ethan-1-ol; but-2-enedioic acid
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CID 129853514
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;(Z)-but-2-enedioic acid;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 87586957
C25H29N3O6S
CID 66587050
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate?
The IUPAC name of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate (CID 139068372) is bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate.
What is the SMILES notation for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate?
The canonical SMILES for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate is O=C([O-])/C=C/C(=O)[O-].OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate?
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-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate?
bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate has a molecular weight of 883.11 g/mol, XLogP of -0.08, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol);(E)-but-2-enedioate is sourced from PubChem (CID 139068372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).