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Reference substances

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General information

Inventory

EC number:
240-400-4
EC name:
Tetrasodium 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
CAS number:
16324-27-9

No inventory information available

Reference substance information

IUPAC name:
tetrasodium 5-({4-[(2-hydroxyethyl)amino]-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[(2-hydroxyethyl)amino]-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate
Synonyms
Names:
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)amino]-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt
Identifier:
CAS number
16324-27-9
Identifier:
IUPAC name
Tetrasodium 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulphonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
Identifier:
other: SMILES notation
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)NCCO)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
Identifier:
other: InChl
InChI=1S/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/p-4/b8-7+;;;;
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].OCCNC1=NC(NC2=CC(=C(\C=C\C3=CC=C(NC4=NC(NC5=CC=CC(=C5)S([O-])(=O)=O)=NC(NCCO)=N4)C=C3S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(NC2=CC=CC(=C2)S([O-])(=O)=O)=N1
tetrasodium 2,2'-ethene-1,2-diylbis[5-({4-[(2-hydroxyethyl)amino]-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]

CAS information

CAS number:
16324-27-9

Molecular and structural information

Molecular formula:
C36H36N12O14S4.4Na
Molecular weight:
1 076.93
SMILES notation:
[Na+].[Na+].[Na+].[Na+].OCCNc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(Nc3ccc(\C=C\c4ccc(Nc5nc(NCCO)nc(Nc6cccc(c6)S(=O)(=O)[O-])n5)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1
InChl:
InChI=1/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/p-4
Structural formula:
Chemical structure