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Reference substances

Reference substances

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General information

Inventory

EC number:
276-896-4
EC name:
3-[[9,10-dihydro-9,10-dioxo-4-[(p-tolyl)amino]-1-anthryl]aminopropyl]trimethylammonium methyl sulphate
CAS number:
72828-93-4

No inventory information available

Reference substance information

IUPAC name:
trimethyl[3-({4-[(4-methylphenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)propyl]azanium methyl sulfate
Synonyms
Names:
trimethyl[3-({4-[(4-methylphenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)propyl]azanium methyl sulfate

CAS information

CAS number:
72828-93-4

Molecular and structural information

Molecular formula:
C27H30N3O2.CH3O4S
C28H33N3O6S
Molecular weight:
539.645
SMILES notation:
COS([O-])(=O)=O.CC1=CC=C(NC2=C3C(=O)C4=C(C=CC=C4)C(=O)C3=C(NCCC[N+](C)(C)C)C=C2)C=C1
InChl:
InChI=1S/C27H29N3O2.CH4O4S/c1-18-10-12-19(13-11-18)29-23-15-14-22(28-16-7-17-30(2,3)4)24-25(23)27(32)21-9-6-5-8-20(21)26(24)31;1-5-6(2,3)4/h5-6,8-15H,7,16-17H2,1-4H3,(H-,28,29,31,32);1H3,(H,2,3,4)
AuxInfo=1/6/N:7,22,23,24,30,31,19,29,32,9,38,10,37,15,14,18,20,8,11,28,33,16,13,25,36,26,34,17,12,21,27,35;1,4,5,6,2,3/E:(2,3,4)(10,11)(12,13);(2,3,4)/CRV:30+1,31-1;6.6/rA:38COSO-OOCCCCCNCCCCNCCCN+CCCCCOCCCCCCCOCCC/rB:s1;s2;s3;d3;d3;;s7;d8;s9;d10;s11;s12;s13;d14;s15;s16;s17;s18;s19;s20;s21;s21;s21;d16;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;d34;d13s25s34;s11;s8d37;/rC:-1.1114,-1.925,0;.2223,-1.155,0;.2223,.385,0;.2223,1.925,0;1.7623,.385,0;-1.3177,.385,0;6.1623,-6.2322,0;7.496,-5.4622,0;7.496,-3.9222,0;8.8296,-3.1522,0;10.1633,-3.9222,0;11.497,-3.1522,0;11.497,-1.6122,0;10.1633,-.8422,0;10.1633,.6978,0;11.497,1.4678,0;11.497,3.0078,0;12.8307,3.7778,0;12.8307,5.3178,0;11.497,6.0878,0;10.1633,5.3178,0;8.8296,4.5478,0;9.3933,6.6515,0;10.9333,3.9841,0;12.8307,.6978,0;14.1644,1.4678,0;14.1644,3.0078,0;15.498,.6978,0;16.8317,1.4678,0;18.1654,.6978,0;18.1654,-.8422,0;16.8317,-1.6122,0;15.498,-.8422,0;14.1644,-1.6122,0;14.1644,-3.1522,0;12.8307,-.8422,0;10.1633,-5.4622,0;8.8296,-6.2322,0;
Structural formula:
Chemical structure