1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide

C223H193Cl4FN42O65S16 — CID 162076412

IUPAC1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide
SMILESC.C=CS(=O)(=O)CCNC(=O)c1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.CNc1nc(Cl)nc(Nc2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc(S(=O)(=O)O)c2C)n1.Cc1ccc(CO)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(F)nc(NCC(C)(C)CNc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)n2)c1.Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)=O
InChIInChI=1S/C37H33ClN8O11S3.2C33H28ClN7O8S2.C29H28FN7O5S.C25H20ClN7O8S2.C22H18N2O11S3.C22H18N2O6S.C21H16N2O5S.CH4.O3S/c1-5-58(50,51)14-13-40-34(49)20-9-8-10-21(15-20)41-36-44-35(38)45-37(46-36)43-30-17(2)29(18(3)33(19(30)4)60(55,56)57)42-24-16-25(59(52,53)54)28(39)27-26(24)31(47)22-11-6-7-12-23(22)32(27)48;2*1-14-8-7-9-18(12-14)36-32-39-31(34)40-33(41-32)38-27-15(2)26(16(3)30(17(27)4)51(47,48)49)37-21-13-22(50(44,45)46)25(35)24-23(21)28(42)19-10-5-6-11-20(19)29(24)43;1-15-7-6-8-16(11-15)34-28-36-26(30)35-27(37-28)33-14-29(2,3)13-32-19-12-20(43(40,41)42)23(31)22-21(19)24(38)17-9-4-5-10-18(17)25(22)39;1-10-14(30-25-32-23(26)31-24(28-2)33-25)7-11(8-16(10)42(36,37)38)29-15-9-17(43(39,40)41)20(27)19-18(15)21(34)12-5-3-4-6-13(12)22(19)35;23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;1-11-6-7-12(10-25)15(8-11)24-16-9-17(31(28,29)30)20(23)19-18(16)21(26)13-4-2-3-5-14(13)22(19)27;1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;;1-4(2)3/h5-12,15-16,42H,1,13-14,39H2,2-4H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H2,41,43,44,45,46);2*5-13,37H,35H2,1-4H3,(H,44,45,46)(H,47,48,49)(H2,36,38,39,40,41);4-12,32H,13-14,31H2,1-3H3,(H,40,41,42)(H2,33,34,35,36,37);3-9,29H,27H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,28,30,31,32,33);1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);2-9,24-25H,10,23H2,1H3,(H,28,29,30);2-10,23H,22H2,1H3,(H,26,27,28);1H4;
InChIKeyZBTLFCCPFLYVDT-UHFFFAOYSA-N
MW5175.11 g/mol
LogP31.37
Rot. Bonds60

About 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide

1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide (PubChem CID 162076412) has the molecular formula C223H193Cl4FN42O65S16 and a molecular weight of 5175.11 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide.

Molecular Properties

Compound Name1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide
PubChem CID162076412
Molecular FormulaC223H193Cl4FN42O65S16
Molecular Weight5175.11 g/mol
Exact Mass5168.74
IUPAC Name1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide
SMILESC.C=CS(=O)(=O)CCNC(=O)c1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.CNc1nc(Cl)nc(Nc2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc(S(=O)(=O)O)c2C)n1.Cc1ccc(CO)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(F)nc(NCC(C)(C)CNc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)n2)c1.Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)=O
InChIInChI=1S/C37H33ClN8O11S3.2C33H28ClN7O8S2.C29H28FN7O5S.C25H20ClN7O8S2.C22H18N2O11S3.C22H18N2O6S.C21H16N2O5S.CH4.O3S/c1-5-58(50,51)14-13-40-34(49)20-9-8-10-21(15-20)41-36-44-35(38)45-37(46-36)43-30-17(2)29(18(3)33(19(30)4)60(55,56)57)42-24-16-25(59(52,53)54)28(39)27-26(24)31(47)22-11-6-7-12-23(22)32(27)48;2*1-14-8-7-9-18(12-14)36-32-39-31(34)40-33(41-32)38-27-15(2)26(16(3)30(17(27)4)51(47,48)49)37-21-13-22(50(44,45)46)25(35)24-23(21)28(42)19-10-5-6-11-20(19)29(24)43;1-15-7-6-8-16(11-15)34-28-36-26(30)35-27(37-28)33-14-29(2,3)13-32-19-12-20(43(40,41)42)23(31)22-21(19)24(38)17-9-4-5-10-18(17)25(22)39;1-10-14(30-25-32-23(26)31-24(28-2)33-25)7-11(8-16(10)42(36,37)38)29-15-9-17(43(39,40)41)20(27)19-18(15)21(34)12-5-3-4-6-13(12)22(19)35;23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;1-11-6-7-12(10-25)15(8-11)24-16-9-17(31(28,29)30)20(23)19-18(16)21(26)13-4-2-3-5-14(13)22(19)27;1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;;1-4(2)3/h5-12,15-16,42H,1,13-14,39H2,2-4H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H2,41,43,44,45,46);2*5-13,37H,35H2,1-4H3,(H,44,45,46)(H,47,48,49)(H2,36,38,39,40,41);4-12,32H,13-14,31H2,1-3H3,(H,40,41,42)(H2,33,34,35,36,37);3-9,29H,27H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,28,30,31,32,33);1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);2-9,24-25H,10,23H2,1H3,(H,28,29,30);2-10,23H,22H2,1H3,(H,26,27,28);1H4;
InChIKeyZBTLFCCPFLYVDT-UHFFFAOYSA-N
XLogP31.37
TPSA1776.03 Ų
H-Bond Donors41
H-Bond Acceptors93
Rotatable Bonds60
Heavy Atoms351
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005175.11
LogP ≤ 531.37
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1093

Analyze 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide with MolForge

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Related Compounds

1-amino-4-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 157432323
tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 90477676
1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 118301970
1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
CID 91380088
1-amino-4-[3-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136674679
1-amino-4-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944976
1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 11240315
7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 11971302
1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944859
1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 159193181
tetracosasodium;(6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxo-7H-naphthalen-7-ide-2-sulfonate;(6Z)-4-amino-6-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-3-[(3-methylbenzene-6-id-1-yl)diazenyl]-5-oxo-7H-naphthalen-7-ide-2-sulfonate;(6Z)-4-amino-3-[[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]diazenyl]-5-oxo-6-[(5-sulfonato-1H-naphthalen-1-id-2-yl)hydrazinylidene]-7H-naphthalen-7-ide-2-sulfonate;1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate;(6Z)-4-amino-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-3-[(3-methylbenzene-6-id-1-yl)diazenyl]-5-oxo-7H-naphthalen-7-ide-2-sulfonate;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonate;(6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonato-1H-naphthalen-1-id-2-yl)hydrazinylidene]-7H-naphthalen-7-ide-2-sulfonate;methane;decakis(sulfur trioxide)
CID 172952914
CID 71308378
CID 71308378

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide?
The IUPAC name of 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide (CID 162076412) is 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide.
What is the SMILES notation for 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide?
The canonical SMILES for 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide is C.C=CS(=O)(=O)CCNC(=O)c1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.CNc1nc(Cl)nc(Nc2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc(S(=O)(=O)O)c2C)n1.Cc1ccc(CO)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(C)c(S(=O)(=O)O)c3C)n2)c1.Cc1cccc(Nc2nc(F)nc(NCC(C)(C)CNc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)n2)c1.Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)=O.
What is the InChIKey of 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide?
The InChIKey is ZBTLFCCPFLYVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN8O11S3.2C33H28ClN7O8S2.C29H28FN7O5S.C25H20ClN7O8S2.C22H18N2O11S3.C22H18N2O6S.C21H16N2O5S.CH4.O3S/c1-5-58(50,51)14-13-40-34(49)20-9-8-10-21(15-20)41-36-44-35(38)45-37(46-36)43-30-17(2)29(18(3)33(19(30)4)60(55,56)57)42-24-16-25(59(52,53)54)28(39)27-26(24)31(47)22-11-6-7-12-23(22)32(27)48;2*1-14-8-7-9-18(12-14)36-32-39-31(34)40-33(41-32)38-27-15(2)26(16(3)30(17(27)4)51(47,48)49)37-21-13-22(50(44,45)46)25(35)24-23(21)28(42)19-10-5-6-11-20(19)29(24)43;1-15-7-6-8-16(11-15)34-28-36-26(30)35-27(37-28)33-14-29(2,3)13-32-19-12-20(43(40,41)42)23(31)22-21(19)24(38)17-9-4-5-10-18(17)25(22)39;1-10-14(30-25-32-23(26)31-24(28-2)33-25)7-11(8-16(10)42(36,37)38)29-15-9-17(43(39,40)41)20(27)19-18(15)21(34)12-5-3-4-6-13(12)22(19)35;23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;1-11-6-7-12(10-25)15(8-11)24-16-9-17(31(28,29)30)20(23)19-18(16)21(26)13-4-2-3-5-14(13)22(19)27;1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;;1-4(2)3/h5-12,15-16,42H,1,13-14,39H2,2-4H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H2,41,43,44,45,46);2*5-13,37H,35H2,1-4H3,(H,44,45,46)(H,47,48,49)(H2,36,38,39,40,41);4-12,32H,13-14,31H2,1-3H3,(H,40,41,42)(H2,33,34,35,36,37);3-9,29H,27H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,28,30,31,32,33);1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);2-9,24-25H,10,23H2,1H3,(H,28,29,30);2-10,23H,22H2,1H3,(H,26,27,28);1H4;.
What are the key properties of 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide?
1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide has a molecular weight of 5175.11 g/mol, XLogP of 31.37, 60 rotatable bonds, 41 hydrogen bond donors, and 93 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;bis(1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid);1-amino-9,10-dioxo-4-[4-(2-sulfooxyethylsulfonyl)anilino]anthracene-2-sulfonic acid;1-amino-4-[[3-[[4-fluoro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl]amino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-[2-(hydroxymethyl)-5-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid;1-amino-4-(3-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid;methane;sulfur trioxide is sourced from PubChem (CID 162076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).