bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

C29H35N3O8S — CID 25111881

About bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 25111881) has the molecular formula C29H35N3O8S and a molecular weight of 585.68 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
• PubChem CID: 25111881
• Molecular Formula: C29H35N3O8S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.21
• IUPAC Name: bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
• SMILES: Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C21H27N3S.2C4H4O4/c1-17-8-9-21-19(16-17)24(18-6-3-4-7-20(18)25-21)11-5-10-23-14-12-22(2)13-15-23;2*5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: HGLUIUBPUWBYOO-SPIKMXEPSA-N
• XLogP: 3.66
• TPSA: 158.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?

The IUPAC name of bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 25111881) is bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?

The canonical SMILES for bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?

The InChIKey is HGLUIUBPUWBYOO-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H27N3S.2C4H4O4/c1-17-8-9-21-19(16-17)24(18-6-3-4-7-20(18)25-21)11-5-10-23-14-12-22(2)13-15-23;2*5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?

bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 585.68 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 25111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).