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82799-31-3 | HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULFONATO-4,1-PHENYLENE)IMINO[6-[(2-CYANOETHYL)BENZYLAMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULFONATE)
CAS No: 82799-31-3 Catalog No: AG0056B7 MDL No:
Product Description
Catalog Number:
AG0056B7
Chemical Name:
HEXASODIUM 2,2'-[VINYLENEBIS[(3-SULFONATO-4,1-PHENYLENE)IMINO[6-[(2-CYANOETHYL)BENZYLAMINO]-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS(BENZENE-1,4-DISULFONATE)
CAS Number:
82799-31-3
Molecular Formula:
C52H40N14Na6O18S6
Molecular Weight:
1479.2856
IUPAC Name:
hexasodium;2-[[4-[benzyl(2-cyanoethyl)amino]-6-[4-[(E)-2-[4-[[4-[benzyl(2-cyanoethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
InChI:
InChI=1S/C52H46N14O18S6.6Na/c53-23-7-25-65(31-33-9-3-1-4-10-33)51-61-47(59-49(63-51)57-41-29-39(85(67,68)69)19-21-43(41)87(73,74)75)55-37-17-15-35(45(27-37)89(79,80)81)13-14-36-16-18-38(28-46(36)90(82,83)84)56-48-60-50(58-42-30-40(86(70,71)72)20-22-44(42)88(76,77)78)64-52(62-48)66(26-8-24-54)32-34-11-5-2-6-12-34;;;;;;/h1-6,9-22,27-30H,7-8,25-26,31-32H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;/q;6*+1/p-6/b14-13+;;;;;;
InChI Key:
TUHCQZINWJBMQW-SSXBCGQJSA-H
SMILES:
N#CCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(nc(n2)N(Cc2ccccc2)CCC#N)Nc2cc(ccc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Cc1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
EC Number:
280-031-6
Properties
Complexity:
2920
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
1478.036g/mol
Formal Charge:
0
Heavy Atom Count:
96
Hydrogen Bond Acceptor Count:
32
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1479.271g/mol
Monoisotopic Mass:
1478.036g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
573A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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