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12269-82-8

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Basic Information
CAS No.: 12269-82-8
Name: sodium 1-amino-4-[(4-butylphenyl)amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
Molecular Structure:
Molecular Structure of 12269-82-8 (sodium 1-amino-4-[(4-butylphenyl)amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate)
Formula: C24H22N2O5S·Na
Molecular Weight: 472.49
Synonyms: 2-Anthracenesulfonicacid, 1-amino-4-[(4-butylphenyl)amino]-9,10-dihydro-9,10-dioxo-, monosodiumsalt (9CI);1-Amino-4-(p-butylanilino)-2-anthraquinonesulfonic acid, sodium salt;2-Anthracenesulfonic acid, 1-amino-4-((4-butylphenyl)amino)-9,10-dihydro-9,10-dioxo-, monosodium salt;
EINECS: 235-545-5
PSA: 137.77000
LogP: 5.76950
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Specification

The Sodium 1-amino-4-((4-butylphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate, with the CAS registry number 12269-82-8, is also known as 1-Amino-4-(p-butylanilino)-2-anthraquinonesulfonic acid, sodium salt. Its EINECS number is 235-545-5. This chemical's molecular formula is C24H22N2O5S·Na and molecular weight is 472.49. What's more, its systematic name is Sodium 1-amino-4-[(4-butylphenyl)amino]-9,10-dioxo-9,10-dihydro-2-anthracenesulfonate.

Physical properties of Sodium 1-amino-4-((4-butylphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate are: (1)ACD/LogP: 4.669; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.61; (8)ACD/KOC (pH 7.4): 2.61; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 103.37 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4ccc(cc4)CCCC
(2)Std. InChI: InChI=1S/C24H22N2O5S.Na/c1-2-3-6-14-9-11-15(12-10-14)26-18-13-19(32(29,30)31)22(25)21-20(18)23(27)16-7-4-5-8-17(16)24(21)28;/h4-5,7-13,26H,2-3,6,25H2,1H3,(H,29,30,31);/q;+1/p-1
(3)Std. InChIKey: QUBWRMVVDDDDBG-UHFFFAOYSA-M