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70632-07-4

70632-07-4 | 2,7-Naphthalenedisulfonicacid,4-amino-5-hydroxy-3-[2-[4'-[2-(4-hydroxyphenyl)diazenyl]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]diazenyl]-6-[2-(4-sulfophenyl)diazenyl]-,sodium salt (1:3)

CAS No: 70632-07-4 Catalog No: AG005H7N MDL No:

Product Description

Catalog Number:
AG005H7N
Chemical Name:
2,7-Naphthalenedisulfonicacid,4-amino-5-hydroxy-3-[2-[4'-[2-(4-hydroxyphenyl)diazenyl]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]diazenyl]-6-[2-(4-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS Number:
70632-07-4
Molecular Formula:
C36H26N7Na3O13S3
Molecular Weight:
929.7951
IUPAC Name:
trisodium;4-amino-5-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
InChI:
InChI=1S/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3
InChI Key:
UFFIYJABIVVDGX-UHFFFAOYSA-K
SMILES:
COc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1ccc(cc1)O.[Na+].[Na+].[Na+]
EC Number:
274-706-4

Properties

Complexity:
1790  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
929.044g/mol
Formal Charge:
0
Heavy Atom Count:
62  
Hydrogen Bond Acceptor Count:
20  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
929.789g/mol
Monoisotopic Mass:
929.044g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
356A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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