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138272-10-3 | 1,3-Naphthalenedisulfonic acid, 6-[[4-chloro-6-[[7-[2-(2,4-dinitrophenyl)diazenyl]-8-hydroxy-6-sulfo-2-naphthalenyl]amino]-1,3,5-triazin-2-yl]amino]-, potassium salt (1:3)
CAS No: 138272-10-3 Catalog No: AG0018FR MDL No:
Product Description
Catalog Number:
AG0018FR
Chemical Name:
1,3-Naphthalenedisulfonic acid, 6-[[4-chloro-6-[[7-[2-(2,4-dinitrophenyl)diazenyl]-8-hydroxy-6-sulfo-2-naphthalenyl]amino]-1,3,5-triazin-2-yl]amino]-, potassium salt (1:3)
CAS Number:
138272-10-3
Molecular Formula:
C29H16ClK3N9O14S3+
Molecular Weight:
963.4321
IUPAC Name:
6-[[4-chloro-6-[[7-[(2,4-dinitrophenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
InChI:
InChI=1S/C29H18ClN9O14S3/c30-27-33-28(31-15-3-5-19-14(7-15)8-18(54(45,46)47)12-23(19)55(48,49)50)35-29(34-27)32-16-2-1-13-9-24(56(51,52)53)25(26(40)20(13)10-16)37-36-21-6-4-17(38(41)42)11-22(21)39(43)44/h1-12,40H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,33,34,35)
InChI Key:
RPCHAWPBGBZAIJ-UHFFFAOYSA-N
SMILES:
Clc1nc(nc(n1)Nc1ccc2c(c1)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-].[K+].[K+].[K+]
Properties
Complexity:
1810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
846.982g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
848.142g/mol
Monoisotopic Mass:
846.982g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
388A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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