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117038-70-7 | 2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt
CAS No: 117038-70-7 Catalog No: AG000DM1 MDL No:
Product Description
Catalog Number:
AG000DM1
Chemical Name:
2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt
CAS Number:
117038-70-7
Molecular Formula:
C22H17N7O13S2
Molecular Weight:
651.5395
IUPAC Name:
4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
InChI:
InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)
InChI Key:
CFBVWCHTNQHZLT-UHFFFAOYSA-N
SMILES:
COc1cc([N+](=O)[O-])c(cc1n1nc(n[n+]1c1cc(c(cc1OC)[N+](=O)[O-])S(=O)(=O)O)C(=O)Nc1ccccc1)S(=O)(=O)[O-]
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
651.033g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
651.534g/mol
Monoisotopic Mass:
651.033g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
302A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
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