2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane

C182H202N40O70S18-18 — CID 161389045

IUPAC2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane
SMILESC.C.C.C.CC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Cc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CC(C)O)CC(C)O)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CC(C)O)CC(C)O)n2)cc1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)c1
InChIInChI=1S/C47H56N10O13S3.C46H54N10O22S6.C43H48N10O13S3.C42H46N10O22S6.4CH4/c1-28-6-8-33(9-7-28)21-42-50-43(52-46(51-42)56(24-29(2)58)25-30(3)59)22-34-10-11-35(40(20-34)72(65,66)67)12-13-36-14-15-38(23-41(36)73(68,69)70)49-45-53-44(48-37-16-18-39(19-17-37)71(62,63)64)54-47(55-45)57(26-31(4)60)27-32(5)61;1-25(57)21-55(22-26(2)58)45-50-41(49-42(51-45)18-32-17-34(79(61,62)63)11-13-37(32)81(67,68)69)16-29-5-6-30(39(15-29)83(73,74)75)7-8-31-9-10-33(19-40(31)84(76,77)78)47-43-52-44(54-46(53-43)56(23-27(3)59)24-28(4)60)48-36-20-35(80(64,65)66)12-14-38(36)82(70,71)72;1-28-2-4-29(5-3-28)25-38-46-39(48-42(47-38)52(16-20-54)17-21-55)26-30-6-7-31(36(24-30)68(61,62)63)8-9-32-10-11-34(27-37(32)69(64,65)66)45-41-49-40(50-43(51-41)53(18-22-56)19-23-57)44-33-12-14-35(15-13-33)67(58,59)60;53-15-11-51(12-16-54)41-46-37(45-38(47-41)22-28-21-30(75(57,58)59)7-9-33(28)77(63,64)65)20-25-1-2-26(35(19-25)79(69,70)71)3-4-27-5-6-29(23-36(27)80(72,73)74)43-39-48-40(50-42(49-39)52(13-17-55)14-18-56)44-32-24-31(76(60,61)62)8-10-34(32)78(66,67)68;;;;/h6-20,23,29-32,58-61H,21-22,24-27H2,1-5H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,48,49,53,54,55);5-15,17,19-20,25-28,57-60H,16,18,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,47,48,52,53,54);2-15,24,27,54-57H,16-23,25-26H2,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,44,45,49,50,51);1-10,19,21,23-24,53-56H,11-18,20,22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,43,44,48,49,50);4*1H4/p-18/b13-12+;8-7+;9-8+;4-3+;;;;
InChIKeyVSSUVVULNABIAR-BTBIMJSXSA-A
MW4647.03 g/mol
LogP4.45
Rot. Bonds98

About 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane

2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane (PubChem CID 161389045) has the molecular formula C182H202N40O70S18-18 and a molecular weight of 4647.03 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane.

Molecular Properties

Compound Name2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane
PubChem CID161389045
Molecular FormulaC182H202N40O70S18-18
Molecular Weight4647.03 g/mol
Exact Mass4642.85
IUPAC Name2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane
SMILESC.C.C.C.CC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Cc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CC(C)O)CC(C)O)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CC(C)O)CC(C)O)n2)cc1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)c1
InChIInChI=1S/C47H56N10O13S3.C46H54N10O22S6.C43H48N10O13S3.C42H46N10O22S6.4CH4/c1-28-6-8-33(9-7-28)21-42-50-43(52-46(51-42)56(24-29(2)58)25-30(3)59)22-34-10-11-35(40(20-34)72(65,66)67)12-13-36-14-15-38(23-41(36)73(68,69)70)49-45-53-44(48-37-16-18-39(19-17-37)71(62,63)64)54-47(55-45)57(26-31(4)60)27-32(5)61;1-25(57)21-55(22-26(2)58)45-50-41(49-42(51-45)18-32-17-34(79(61,62)63)11-13-37(32)81(67,68)69)16-29-5-6-30(39(15-29)83(73,74)75)7-8-31-9-10-33(19-40(31)84(76,77)78)47-43-52-44(54-46(53-43)56(23-27(3)59)24-28(4)60)48-36-20-35(80(64,65)66)12-14-38(36)82(70,71)72;1-28-2-4-29(5-3-28)25-38-46-39(48-42(47-38)52(16-20-54)17-21-55)26-30-6-7-31(36(24-30)68(61,62)63)8-9-32-10-11-34(27-37(32)69(64,65)66)45-41-49-40(50-43(51-41)53(18-22-56)19-23-57)44-33-12-14-35(15-13-33)67(58,59)60;53-15-11-51(12-16-54)41-46-37(45-38(47-41)22-28-21-30(75(57,58)59)7-9-33(28)77(63,64)65)20-25-1-2-26(35(19-25)79(69,70)71)3-4-27-5-6-29(23-36(27)80(72,73)74)43-39-48-40(50-42(49-39)52(13-17-55)14-18-56)44-32-24-31(76(60,61)62)8-10-34(32)78(66,67)68;;;;/h6-20,23,29-32,58-61H,21-22,24-27H2,1-5H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,48,49,53,54,55);5-15,17,19-20,25-28,57-60H,16,18,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,47,48,52,53,54);2-15,24,27,54-57H,16-23,25-26H2,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,44,45,49,50,51);1-10,19,21,23-24,53-56H,11-18,20,22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,43,44,48,49,50);4*1H4/p-18/b13-12+;8-7+;9-8+;4-3+;;;;
InChIKeyVSSUVVULNABIAR-BTBIMJSXSA-A
XLogP4.45
TPSA1784.80 Ų
H-Bond Donors24
H-Bond Acceptors110
Rotatable Bonds98
Heavy Atoms310
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004647.03
LogP ≤ 54.45
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 10110

Analyze 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane with MolForge

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Related Compounds

hexasodium;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 58471385
tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6850780
2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 6441329
tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 14422805
dipotassium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6441796
diazanium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 74934187
tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-oxidoperoxysulfanylanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
CID 59408369
tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate
CID 173393023
5-[[4-(diethylamino)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 156600032
2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 159311696
2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 3604111
tetrasodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonatophenyl]ethenyl]benzenesulfonate
CID 169440656

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane?
The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane (CID 161389045) is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane.
What is the SMILES notation for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane?
The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane is C.C.C.C.CC(O)CN(CC(C)O)c1nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Cc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CC(C)O)CC(C)O)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CC(C)O)CC(C)O)n2)cc1.Cc1ccc(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Cc2nc(Cc3ccc(/C=C/c4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)c1.
What is the InChIKey of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane?
The InChIKey is VSSUVVULNABIAR-BTBIMJSXSA-A. The full InChI is InChI=1S/C47H56N10O13S3.C46H54N10O22S6.C43H48N10O13S3.C42H46N10O22S6.4CH4/c1-28-6-8-33(9-7-28)21-42-50-43(52-46(51-42)56(24-29(2)58)25-30(3)59)22-34-10-11-35(40(20-34)72(65,66)67)12-13-36-14-15-38(23-41(36)73(68,69)70)49-45-53-44(48-37-16-18-39(19-17-37)71(62,63)64)54-47(55-45)57(26-31(4)60)27-32(5)61;1-25(57)21-55(22-26(2)58)45-50-41(49-42(51-45)18-32-17-34(79(61,62)63)11-13-37(32)81(67,68)69)16-29-5-6-30(39(15-29)83(73,74)75)7-8-31-9-10-33(19-40(31)84(76,77)78)47-43-52-44(54-46(53-43)56(23-27(3)59)24-28(4)60)48-36-20-35(80(64,65)66)12-14-38(36)82(70,71)72;1-28-2-4-29(5-3-28)25-38-46-39(48-42(47-38)52(16-20-54)17-21-55)26-30-6-7-31(36(24-30)68(61,62)63)8-9-32-10-11-34(27-37(32)69(64,65)66)45-41-49-40(50-43(51-41)53(18-22-56)19-23-57)44-33-12-14-35(15-13-33)67(58,59)60;53-15-11-51(12-16-54)41-46-37(45-38(47-41)22-28-21-30(75(57,58)59)7-9-33(28)77(63,64)65)20-25-1-2-26(35(19-25)79(69,70)71)3-4-27-5-6-29(23-36(27)80(72,73)74)43-39-48-40(50-42(49-39)52(13-17-55)14-18-56)44-32-24-31(76(60,61)62)8-10-34(32)78(66,67)68;;;;/h6-20,23,29-32,58-61H,21-22,24-27H2,1-5H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,48,49,53,54,55);5-15,17,19-20,25-28,57-60H,16,18,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,47,48,52,53,54);2-15,24,27,54-57H,16-23,25-26H2,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,44,45,49,50,51);1-10,19,21,23-24,53-56H,11-18,20,22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,43,44,48,49,50);4*1H4/p-18/b13-12+;8-7+;9-8+;4-3+;;;;.
What are the key properties of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane?
2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane has a molecular weight of 4647.03 g/mol, XLogP of 4.45, 98 rotatable bonds, 24 hydrogen bond donors, and 110 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;2-[[4-[bis(2-hydroxypropyl)amino]-6-[[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate;5-[[4-[bis(2-hydroxypropyl)amino]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate;methane is sourced from PubChem (CID 161389045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).