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8004-91-9 | Aniline Blue (spirit soluble) ,
CAS No: 8004-91-9 Catalog No: AG003NWD MDL No:
Product Description
Catalog Number:
AG003NWD
Chemical Name:
Aniline Blue (spirit soluble) ,
CAS Number:
8004-91-9
IUPAC Name:
disodium;2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
InChI:
InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
InChI Key:
XOSXWYQMOYSSKB-UHFFFAOYSA-L
EC Number:
249-113-9
Properties
Complexity:
1520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
737.055g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
737.724g/mol
Monoisotopic Mass:
737.055g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
244A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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