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83027-35-4 | SODIUM 5-CYCLOHEXYL-2-[[4-[(4-CYCLOHEXYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]BENZENESULFONATE
CAS No: 83027-35-4 Catalog No: AG0053L7 MDL No:
Product Description
Catalog Number:
AG0053L7
Chemical Name:
SODIUM 5-CYCLOHEXYL-2-[[4-[(4-CYCLOHEXYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]AMINO]BENZENESULFONATE
CAS Number:
83027-35-4
Molecular Formula:
C38H37N2NaO5S
Molecular Weight:
656.7656
IUPAC Name:
sodium;5-cyclohexyl-2-[[4-(4-cyclohexylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
InChI:
InChI=1S/C38H38N2O5S.Na/c41-37-29-13-7-8-14-30(29)38(42)36-33(40-31-20-17-27(23-34(31)46(43,44)45)25-11-5-2-6-12-25)22-21-32(35(36)37)39-28-18-15-26(16-19-28)24-9-3-1-4-10-24;/h7-8,13-25,39-40H,1-6,9-12H2,(H,43,44,45);/q;+1/p-1
InChI Key:
APDBCWHOFJTMGH-UHFFFAOYSA-M
SMILES:
O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1ccc(cc1)C1CCCCC1)Nc1ccc(cc1S(=O)(=O)[O-])C1CCCCC1.[Na+]
EC Number:
280-137-2
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
656.232g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
656.773g/mol
Monoisotopic Mass:
656.232g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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