200,000+ products from a single source!
sales@angenechem.com
12286-65-6 | Benzenesulfonic acid, 3-nitro-4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-, calcium salt (2:1)
CAS No: 12286-65-6 Catalog No: AG000JNC MDL No:
Product Description
Catalog Number:
AG000JNC
Chemical Name:
Benzenesulfonic acid, 3-nitro-4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-, calcium salt (2:1)
CAS Number:
12286-65-6
Molecular Formula:
C32H26CaN8O14S2
Molecular Weight:
850.8020
IUPAC Name:
calcium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonate
InChI:
InChI=1S/2C16H14N4O7S.Ca/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2
InChI Key:
VWDVUHHOWAILLC-UHFFFAOYSA-L
SMILES:
CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)[O-].CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)[O-].[Ca+2]
EC Number:
235-557-0
Properties
Complexity:
709
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
850.064g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
850.8g/mol
Monoisotopic Mass:
850.064g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
365A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.