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31949-65-2

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Basic Information
CAS No.: 31949-65-2
Name: 1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
Molecular Structure:
Molecular Structure of 31949-65-2 (1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid)
Formula: C28H27N3O7S
Molecular Weight: 549.59488
Synonyms: 2-Anthracenesulfonicacid, 1-amino-4-[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-p-anisidino]-9,10-dihydro-9,10-dioxo- (8CI);
EINECS: 250-871-8
Density: 1.466 g/cm3
PSA: 164.48000
LogP: 5.61860
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Specification

The 2-Anthracenesulfonicacid,1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxo-, with the CAS registry number 31949-65-2, is also known as CID11970463. Its EINECS registry number is 250-871-8. This chemical's molecular formula is C28H27N3O7S and molecular weight is 549.59488. Its IUPAC name is called 1-amino-4-[4-methoxy-3-[(2-oxoazepan-1-yl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Physical properties of 2-Anthracenesulfonicacid,1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxo-: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.682; (11)Molar Refractivity: 141.955 cm3; (12)Molar Volume: 374.786 cm3; (13)Surface Tension: 73.494 dyne/cm; (14)Density: 1.466 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CN5CCCCCC5=O
(2)InChI: 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)
(3)InChIKey: CUNBYQPKMZMTFZ-UHFFFAOYSA-N