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83027-43-4 | SODIUM 1-AMINO-4-[[3-[(HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)METHYL]-4-METHOXYPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULFONATE
CAS No: 83027-43-4 Catalog No: AG0053L6 MDL No:
Product Description
Catalog Number:
AG0053L6
Chemical Name:
SODIUM 1-AMINO-4-[[3-[(HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)METHYL]-4-METHOXYPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULFONATE
CAS Number:
83027-43-4
Molecular Formula:
C28H26N3NaO7S
Molecular Weight:
571.5767
IUPAC Name:
sodium;1-amino-4-[4-methoxy-3-[(2-oxoazepan-1-yl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonate
InChI:
InChI=1S/C28H27N3O7S.Na/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);/q;+1/p-1
InChI Key:
BOAPGWHMCNOFEM-UHFFFAOYSA-M
SMILES:
COc1ccc(cc1CN1CCCCCC1=O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
EC Number:
280-146-1
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
571.139g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
571.58g/mol
Monoisotopic Mass:
571.139g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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