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81417-94-9 | 2,7-Naphthalenedisulfonicacid,4-amino-3,6-bis[2-[5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-
CAS No: 81417-94-9 Catalog No: AG005KM3 MDL No:
Product Description
Catalog Number:
AG005KM3
Chemical Name:
2,7-Naphthalenedisulfonicacid,4-amino-3,6-bis[2-[5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-
CAS Number:
81417-94-9
Molecular Formula:
C40H29Cl2N15O19S6
Molecular Weight:
1287.0434
IUPAC Name:
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(8-10-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)
InChI Key:
KIZSBUXZSFRTCV-UHFFFAOYSA-N
SMILES:
Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
EC Number:
279-756-0
Properties
Complexity:
2980
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1284.947g/mol
Formal Charge:
0
Heavy Atom Count:
82
Hydrogen Bond Acceptor Count:
34
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
1287.018g/mol
Monoisotopic Mass:
1284.947g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
598A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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