(E)-but-2-enedioic acid;1-[2-(diethylamino)ethylamino]-2-methoxy-4-methylthioxanthen-9-one

Base Information

• Chemical Name: (E)-but-2-enedioic acid;1-[2-(diethylamino)ethylamino]-2-methoxy-4-methylthioxanthen-9-one
• CAS No.: 80568-18-9
• Molecular Formula: C₄H₄O₄*C₂₁H₂₆N₂O₂S
• Molecular Weight: 486.589
• NSC Number: 302334
• DSSTox Substance ID: DTXSID30418593
• ChEMBL ID: CHEMBL1970316

Synonyms:NSC302334;80568-18-9;CHEMBL1970316;DTXSID30418593;NSC-302334

Chemical Property of (E)-but-2-enedioic acid;1-[2-(diethylamino)ethylamino]-2-methoxy-4-methylthioxanthen-9-one

Chemical Property:

• Vapor Pressure: 9.11E-12mmHg at 25°C
• Boiling Point: 540.9°C at 760 mmHg
• Flash Point: 281°C
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 486.18245785
• Heavy Atom Count: 34
• Complexity: 590

Purity/Quality:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCNC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3S2)C)OC.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: CCN(CC)CCNC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3S2)C)OC.C(=C/C(=O)O)\C(=O)O

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