1-Amino-4-[[3-[(Hexahydro-2-Oxo-1H-Azepin-1-Yl)Methyl]-4-Methoxyphenyl]Amino]-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonicacid
[CAS# 31949-65-2]

Identification

• Name: 1-Amino-4-[[3-[(Hexahydro-2-Oxo-1H-Azepin-1-Yl)Methyl]-4-Methoxyphenyl]Amino]-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonicacid
• Synonyms: 1-Amino-4-[[4-Methoxy-3-[(2-Oxoazepan-1-Yl)Methyl]Phenyl]Amino]-9,10-Dioxo-Anthracene-2-Sulfonic Acid; 1-Amino-4-[[4-Methoxy-3-[(2-Oxo-1-Azepanyl)Methyl]Phenyl]Amino]-9,10-Dioxo-2-Anthracenesulfonic Acid; 1-Amino-9,10-Diketo-4-[[3-[(2-Ketoazepan-1-Yl)Methyl]-4-Methoxy-Phenyl]Amino]Anthracene-2-Sulfonic Acid
• Molecular Formula: C₂₈H₂₇N₃O₇S
• Molecular Weight: 549.60
• CAS Registry Number: 31949-65-2
• EINECS: 250-871-8
• SMILES: C3=C(NC1=CC(=C(OC)C=C1)CN2C(=O)CCCCC2)C4=C(C(=C3[S](=O)(=O)O)N)C(=O)C5=C(C4=O)C=CC=C5
• InChI: 1S/C28H27N3O7S/c1-38-21-11-10-17(13-16(21)15-31-12-6-2-3-9-23(31)32)30-20-14-22(39(35,36)37)26(29)25-24(20)27(33)18-7-4-5-8-19(18)28(25)34/h4-5,7-8,10-11,13-14,30H,2-3,6,9,12,15,29H2,1H3,(H,35,36,37)
• InChIKey: CUNBYQPKMZMTFZ-UHFFFAOYSA-N

Properties

• Density: 1.466g/cm³ (Cal.)