About tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol
tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol (PubChem CID 6444796) has the molecular formula C36H45N3O13
and a molecular weight of 727.76 g/mol. Its IUPAC name is tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol.
Molecular Properties
| Compound Name | tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol |
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| PubChem CID | 6444796 |
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| Molecular Formula | C36H45N3O13 |
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| Molecular Weight | 727.76 g/mol |
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| Exact Mass | 727.30 |
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| IUPAC Name | tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol |
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| SMILES | O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CCCN2Cc3ccccc3Cc3ccccc3C2)CC1 |
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| InChI | InChI=1S/C24H33N3O.3C4H4O4/c28-17-16-26-14-12-25(13-15-26)10-5-11-27-19-23-8-3-1-6-21(23)18-22-7-2-4-9-24(22)20-27;3*5-3(6)1-2-4(7)8/h1-4,6-9,28H,5,10-20H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1- |
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| InChIKey | SLZYKRNUBKNRGP-UKFGXMPHSA-N |
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| XLogP | 1.73 |
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| TPSA | 253.75 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.76 |
| LogP ≤ 5 | 1.73 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol?
The IUPAC name of tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol (CID 6444796) is tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol?
The canonical SMILES for tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CCCN2Cc3ccccc3Cc3ccccc3C2)CC1.
What is the InChIKey of tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol?
The InChIKey is SLZYKRNUBKNRGP-UKFGXMPHSA-N. The full InChI is InChI=1S/C24H33N3O.3C4H4O4/c28-17-16-26-14-12-25(13-15-26)10-5-11-27-19-23-8-3-1-6-21(23)18-22-7-2-4-9-24(22)20-27;3*5-3(6)1-2-4(7)8/h1-4,6-9,28H,5,10-20H2;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-.
What are the key properties of tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol?
tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol has a molecular weight of 727.76 g/mol, XLogP of 1.73, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-but-2-enedioic acid);2-[4-[3-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 6444796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).