About tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one
tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one (PubChem CID 6447861) has the molecular formula C35H42N4O13S
and a molecular weight of 758.80 g/mol. Its IUPAC name is tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one.
Molecular Properties
| Compound Name | tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one |
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| PubChem CID | 6447861 |
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| Molecular Formula | C35H42N4O13S |
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| Molecular Weight | 758.80 g/mol |
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| Exact Mass | 758.25 |
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| IUPAC Name | tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one |
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| SMILES | CN1CCN(CCCNCCC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C23H30N4OS.3C4H4O4/c1-25-15-17-26(18-16-25)14-6-12-24-13-11-23(28)27-19-7-2-4-9-21(19)29-22-10-5-3-8-20(22)27;3*5-3(6)1-2-4(7)8/h2-5,7-10,24H,6,11-18H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1- |
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| InChIKey | GWTFCLDKJHLYJN-UKFGXMPHSA-N |
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| XLogP | 2.57 |
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| TPSA | 262.62 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 758.80 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 11 |
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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Frequently Asked Questions
What is the IUPAC name of tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one (CID 6447861) is tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one is CN1CCN(CCCNCCC(=O)N2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is GWTFCLDKJHLYJN-UKFGXMPHSA-N. The full InChI is InChI=1S/C23H30N4OS.3C4H4O4/c1-25-15-17-26(18-16-25)14-6-12-24-13-11-23(28)27-19-7-2-4-9-21(19)29-22-10-5-3-8-20(22)27;3*5-3(6)1-2-4(7)8/h2-5,7-10,24H,6,11-18H2,1H3;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);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one?
tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 758.80 g/mol, XLogP of 2.57, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-but-2-enedioic acid);3-[3-(4-methylpiperazin-1-yl)propylamino]-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 6447861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).