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84434-59-3 | Benzoic acid,4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[2-(1-sulfo-2-naphthalenyl)diazenyl]-1-naphthalenyl]amino]-1,3,5-triazin-2-yl]amino]-
CAS No: 84434-59-3 Catalog No: AG004SJD MDL No:
Product Description
Catalog Number:
AG004SJD
Chemical Name:
Benzoic acid,4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[2-(1-sulfo-2-naphthalenyl)diazenyl]-1-naphthalenyl]amino]-1,3,5-triazin-2-yl]amino]-
CAS Number:
84434-59-3
Molecular Formula:
C30H20ClN7O12S3
Molecular Weight:
802.1675
IUPAC Name:
4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
InChI:
InChI=1S/C30H20ClN7O12S3/c31-28-34-29(32-17-8-5-15(6-9-17)27(40)41)36-30(35-28)33-21-13-18(51(42,43)44)11-16-12-22(52(45,46)47)24(25(39)23(16)21)38-37-20-10-7-14-3-1-2-4-19(14)26(20)53(48,49)50/h1-13,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)
InChI Key:
KWTFBQRJPMYKJM-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1c(N=Nc2c(O)c3c(Nc4nc(Cl)nc(n4)Nc4ccc(cc4)C(=O)O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)ccc2c1cccc2
EC Number:
282-859-3
Properties
Complexity:
1670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
801.002g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
802.157g/mol
Monoisotopic Mass:
801.002g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
333A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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