bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone

C28H33N3O9S — CID 24841491

IUPACbis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone
SMILESCCN(CC)CCNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3OS.2C4H4O4/c1-3-22(4-2)14-13-21-15-20(24)23-16-9-5-7-11-18(16)25-19-12-8-6-10-17(19)23;2*5-3(6)1-2-4(7)8/h5-12,21H,3-4,13-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKKLFBILPCSTLHT-SPIKMXEPSA-N
MW587.65 g/mol
LogP3.17
Rot. Bonds11

About bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone

bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone (PubChem CID 24841491) has the molecular formula C28H33N3O9S and a molecular weight of 587.65 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone
PubChem CID24841491
Molecular FormulaC28H33N3O9S
Molecular Weight587.65 g/mol
Exact Mass587.19
IUPAC Namebis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone
SMILESCCN(CC)CCNCC(=O)N1c2ccccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3OS.2C4H4O4/c1-3-22(4-2)14-13-21-15-20(24)23-16-9-5-7-11-18(16)25-19-12-8-6-10-17(19)23;2*5-3(6)1-2-4(7)8/h5-12,21H,3-4,13-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKKLFBILPCSTLHT-SPIKMXEPSA-N
XLogP3.17
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone (CID 24841491) is bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone is CCN(CC)CCNCC(=O)N1c2ccccc2Sc2ccccc21.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-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone?
The InChIKey is KKLFBILPCSTLHT-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H25N3OS.2C4H4O4/c1-3-22(4-2)14-13-21-15-20(24)23-16-9-5-7-11-18(16)25-19-12-8-6-10-17(19)23;2*5-3(6)1-2-4(7)8/h5-12,21H,3-4,13-15H2,1-2H3;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-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone?
bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone has a molecular weight of 587.65 g/mol, XLogP of 3.17, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[2-(diethylamino)ethylamino]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 24841491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).