Registration Dossier

General information

Inventory

EC number:
419-720-5
EC name:
-
CAS number:
-
Description:
M-377

No inventory information available

Reference substance information

IUPAC name:
trisodium 6-amino-5-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl}-4-hydroxynaphthalene-2-sulfonate
Synonyms
Names:
Identifier:
CAS number
182061-89-8
trisodium 6-amino-5-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-4-hydroxynaphthalene-2-sulfonate

CAS information

CAS number:
182061-89-8

Molecular and structural information

Molecular formula:
C25H26N9Na3O12S3
Molecular weight:
809.71
SMILES notation:
[Na+].[Na+].[Na+].NC1=C(N=NC2=CC=C(NC3=NC(NCCS([O-])(=O)=O)=NC(=N3)N(CCO)CCO)C=C2S([O-])(=O)=O)C2=C(O)C=C(C=C2C=C1)S([O-])(=O)=O
InChl:
InChI=1S/C25H29N9O12S3.3Na/c26-17-3-1-14-11-16(48(41,42)43)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49(44,45)46)28-24-29-23(27-5-10-47(38,39)40)30-25(31-24)34(6-8-35)7-9-36;;;/h1-4,11-13,35-37H,5-10,26H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31);;;/q;3*+1/p-3 AuxInfo=1/1/N:36,43,39,38,41,46,47,49,48,25,21,20,19,16,35,14,32,18,15,6,11,12,10,8,3,42,37,22,9,5,4,17,13,26,44,45,40,29,33,34,24,30,31,23,27,28,7,2,1;50;51;52/E:(6,7)(8,9)(35,36)(38,39,40)(41,42,43)(44,45,46);;;/CRV:47.6,48.6,49.6;;;/rA:52SSCNNCSCNCCCNCCCNCCCCNO-O-CNOOO-OOCOOCCNCCOCNCOOCCCCNa+Na+Na+/rB:;;d-3;s3;s1;;s4;d-8;d-5s9;;s11;s12;s2;d+11;s11;d?13;s6s17;d+14s15;d+6;s14d-16;s8;s1;s2;s7;s3;d1;d1;s7;d2;d2;d-12;d7;d7;s20s22;s16;s10;d-18;s32d-36;s15;s25s37;s32;d-35s38;;;s26;s26;s45s47;s44s46;;;;/rC:-1.1398,-4.5284,0;-8.8752,3.5461,0;4.2427,2.1893,0;3.4737,.854,0;5.8032,2.2118,0;-.3709,-3.1941,0;11.2544,-1.792,0;4.2427,-.5029,0;5.7806,-.5029,0;6.5496,.8314,0;-6.5684,-.5029,0;-5.7994,-1.8372,0;-4.2617,-1.8372,0;-8.1064,2.1893,0;-5.7768,.8314,0;-8.1064,-.5029,0;-2.7229,-1.8372,0;-1.185,-1.8372,0;-6.5684,2.1893,0;1.167,-3.1941,0;-8.8752,.854,0;3.4737,-1.8372,0;-1.773,-5.8853,0;-9.7346,4.7902,0;10.4855,-.4577,0;3.4737,3.5461,0;.1945,-5.2069,0;-2.6096,-3.85,0;12.1138,-3.0358,0;-10.1191,2.6867,0;-7.5409,4.4282,0;-6.5684,-3.1941,0;12.4983,-.9326,0;9.9429,-2.7192,0;1.9359,-1.8372,0;-8.8752,-1.8372,0;8.1327,.854,0;-.3709,-.5029,0;-8.1064,-3.1941,0;-4.2163,.854,0;8.9014,-.4577,0;-5.7994,-4.5284,0;1.167,-.5029,0;6.5496,6.192,0;-.4161,4.8352,0;4.2427,4.8805,0;1.9359,3.5461,0;1.1444,4.8579,0;5.7806,4.8805,0;16.6783,0,0;0,-8.9654,0;1.87,-8.9654,0
Structural formula:
Chemical structure