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

C33H43N3O9S — CID 25111329

IUPACbis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
SMILESCCCCOc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35N3OS.2C4H4O4/c1-3-4-19-29-21-11-12-23-25(20-21)30-24-10-6-5-9-22(24)28(23)14-8-7-13-27-17-15-26(2)16-18-27;2*5-3(6)1-2-4(7)8/h5-6,9-12,20H,3-4,7-8,13-19H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWCIYQPZSLNAGPB-SPIKMXEPSA-N
MW657.79 g/mol
LogP4.92
Rot. Bonds13

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

bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine (PubChem CID 25111329) has the molecular formula C33H43N3O9S and a molecular weight of 657.79 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
PubChem CID25111329
Molecular FormulaC33H43N3O9S
Molecular Weight657.79 g/mol
Exact Mass657.27
IUPAC Namebis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
SMILESCCCCOc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35N3OS.2C4H4O4/c1-3-4-19-29-21-11-12-23-25(20-21)30-24-10-6-5-9-22(24)28(23)14-8-7-13-27-17-15-26(2)16-18-27;2*5-3(6)1-2-4(7)8/h5-6,9-12,20H,3-4,7-8,13-19H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWCIYQPZSLNAGPB-SPIKMXEPSA-N
XLogP4.92
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.79
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
CID 6477889
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
CID 134962845
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine (CID 25111329) is bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine is CCCCOc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(C)CC1.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);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine?
The InChIKey is WCIYQPZSLNAGPB-SPIKMXEPSA-N. The full InChI is InChI=1S/C25H35N3OS.2C4H4O4/c1-3-4-19-29-21-11-12-23-25(20-21)30-24-10-6-5-9-22(24)28(23)14-8-7-13-27-17-15-26(2)16-18-27;2*5-3(6)1-2-4(7)8/h5-6,9-12,20H,3-4,7-8,13-19H2,1-2H3;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);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine?
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine has a molecular weight of 657.79 g/mol, XLogP of 4.92, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 25111329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).