octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate

C158H164K3Li8N63Na4O51S8 — CID 158362066

IUPACoctalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate
SMILESC=C(N)Nc1nc(N=CCO[O-])nc(Nc2ccc(Nc3nc(NCCN(C)C)nc(NCC(=O)[O-])n3)c(C(=O)[O-])c2)n1.CC.CN(C)c1nc(Nc2ccccc2Nc2nc(OC(/C=C\OON)C(=O)ON)nc(N(C)C)n2)nc(OC(/C=C\OON)C(=O)ON)n1.O=C([O-])C/C(=C\O[O-])Nc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3nc(Nc4ccccc4)nc(NC(CC(=O)[O-])C(=O)[O-])n3)cc2)n1.O=S(=O)([O-])c1ccc(SOO[O-])c(Nc2nc(Nc3cccc(Nc4nc(Nc5cc(SOO[O-])ccc5S(=O)(=O)[O-])nc(N(CCO)CCO)n4)c3)nc(N(CCO)CCO)n2)c1.O=S([O-])c1cc(NC2=NC(Nc3cccc4c(Nc5nc(Cc6cc(S(=O)(=O)[O-])c7ccc(S(=O)(=O)[O-])cc7c6)nc(N6CCCC6)n5)cccc34)N=C(N3CCCC3)N2)cc2cc(SOO[O-])ccc12.[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H43N11O11S4.C32H38N12O16S4.C32H30N12O8.C24H32N14O10.C23H30N14O6.C2H6.3K.8Li.4Na/c57-66-67-68-30-11-13-32-28(23-30)22-29(25-38(32)69(58)59)46-41-51-43(54-45(52-41)56-17-3-4-18-56)48-37-10-6-7-34-35(37)8-5-9-36(34)47-42-49-40(50-44(53-42)55-15-1-2-16-55)21-26-19-27-24-31(70(60,61)62)12-14-33(27)39(20-26)71(63,64)65;45-12-8-43(9-13-46)31-39-27(37-29(41-31)35-23-18-22(63(51,52)53)5-6-25(23)62-60-58-50)33-19-2-1-3-20(16-19)34-28-38-30(42-32(40-28)44(10-14-47)11-15-48)36-24-17-21(61-59-57-49)4-7-26(24)64(54,55)56;45-24(46)15-22(17-52-51)37-31-41-27(33-18-7-3-1-4-8-18)39-29(42-31)35-20-11-13-21(14-12-20)36-30-40-28(34-19-9-5-2-6-10-19)43-32(44-30)38-23(26(49)50)16-25(47)48;1-37(2)21-31-19(33-23(35-21)43-15(17(39)45-25)9-11-41-47-27)29-13-7-5-6-8-14(13)30-20-32-22(38(3)4)36-24(34-20)44-16(18(40)46-26)10-12-42-48-28;1-12(24)28-21-32-19(26-7-9-43-42)33-22(36-21)29-13-4-5-15(14(10-13)17(40)41)30-23-34-18(25-6-8-37(2)3)31-20(35-23)27-11-16(38)39;1-2;;;;;;;;;;;;;;;/h5-14,19-20,22-25,43,48,57H,1-4,15-18,21H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H2,46,51,52,54)(H,47,49,50,53);1-7,16-18,45-50H,8-15H2,(H,51,52,53)(H,54,55,56)(H2,33,35,37,39,41)(H2,34,36,38,40,42);1-14,17,23,51H,15-16H2,(H,45,46)(H,47,48)(H,49,50)(H3,33,35,37,39,41,42)(H3,34,36,38,40,43,44);5-12,15-16H,25-28H2,1-4H3,(H,29,31,33,35)(H,30,32,34,36);4-5,7,10,42H,1,6,8-9,11,24H2,2-3H3,(H,38,39)(H,40,41)(H2,28,29,32,33,36)(H3,25,27,30,31,34,35);1-2H3;;;;;;;;;;;;;;;/q;;;;;;15*+1/p-15/b;;22-17+;11-9-,12-10-;;;;;;;;;;;;;;;;;
InChIKeyGTPBKMWYYKLCLP-OUGWPGPSSA-A
MW4282.76 g/mol
LogP-45.33
Rot. Bonds93

About octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate

octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate (PubChem CID 158362066) has the molecular formula C158H164K3Li8N63Na4O51S8 and a molecular weight of 4282.76 g/mol. Its IUPAC name is octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate.

Molecular Properties

Compound Nameoctalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate
PubChem CID158362066
Molecular FormulaC158H164K3Li8N63Na4O51S8
Molecular Weight4282.76 g/mol
Exact Mass4279.97
IUPAC Nameoctalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate
SMILESC=C(N)Nc1nc(N=CCO[O-])nc(Nc2ccc(Nc3nc(NCCN(C)C)nc(NCC(=O)[O-])n3)c(C(=O)[O-])c2)n1.CC.CN(C)c1nc(Nc2ccccc2Nc2nc(OC(/C=C\OON)C(=O)ON)nc(N(C)C)n2)nc(OC(/C=C\OON)C(=O)ON)n1.O=C([O-])C/C(=C\O[O-])Nc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3nc(Nc4ccccc4)nc(NC(CC(=O)[O-])C(=O)[O-])n3)cc2)n1.O=S(=O)([O-])c1ccc(SOO[O-])c(Nc2nc(Nc3cccc(Nc4nc(Nc5cc(SOO[O-])ccc5S(=O)(=O)[O-])nc(N(CCO)CCO)n4)c3)nc(N(CCO)CCO)n2)c1.O=S([O-])c1cc(NC2=NC(Nc3cccc4c(Nc5nc(Cc6cc(S(=O)(=O)[O-])c7ccc(S(=O)(=O)[O-])cc7c6)nc(N6CCCC6)n5)cccc34)N=C(N3CCCC3)N2)cc2cc(SOO[O-])ccc12.[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C45H43N11O11S4.C32H38N12O16S4.C32H30N12O8.C24H32N14O10.C23H30N14O6.C2H6.3K.8Li.4Na/c57-66-67-68-30-11-13-32-28(23-30)22-29(25-38(32)69(58)59)46-41-51-43(54-45(52-41)56-17-3-4-18-56)48-37-10-6-7-34-35(37)8-5-9-36(34)47-42-49-40(50-44(53-42)55-15-1-2-16-55)21-26-19-27-24-31(70(60,61)62)12-14-33(27)39(20-26)71(63,64)65;45-12-8-43(9-13-46)31-39-27(37-29(41-31)35-23-18-22(63(51,52)53)5-6-25(23)62-60-58-50)33-19-2-1-3-20(16-19)34-28-38-30(42-32(40-28)44(10-14-47)11-15-48)36-24-17-21(61-59-57-49)4-7-26(24)64(54,55)56;45-24(46)15-22(17-52-51)37-31-41-27(33-18-7-3-1-4-8-18)39-29(42-31)35-20-11-13-21(14-12-20)36-30-40-28(34-19-9-5-2-6-10-19)43-32(44-30)38-23(26(49)50)16-25(47)48;1-37(2)21-31-19(33-23(35-21)43-15(17(39)45-25)9-11-41-47-27)29-13-7-5-6-8-14(13)30-20-32-22(38(3)4)36-24(34-20)44-16(18(40)46-26)10-12-42-48-28;1-12(24)28-21-32-19(26-7-9-43-42)33-22(36-21)29-13-4-5-15(14(10-13)17(40)41)30-23-34-18(25-6-8-37(2)3)31-20(35-23)27-11-16(38)39;1-2;;;;;;;;;;;;;;;/h5-14,19-20,22-25,43,48,57H,1-4,15-18,21H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H2,46,51,52,54)(H,47,49,50,53);1-7,16-18,45-50H,8-15H2,(H,51,52,53)(H,54,55,56)(H2,33,35,37,39,41)(H2,34,36,38,40,42);1-14,17,23,51H,15-16H2,(H,45,46)(H,47,48)(H,49,50)(H3,33,35,37,39,41,42)(H3,34,36,38,40,43,44);5-12,15-16H,25-28H2,1-4H3,(H,29,31,33,35)(H,30,32,34,36);4-5,7,10,42H,1,6,8-9,11,24H2,2-3H3,(H,38,39)(H,40,41)(H2,28,29,32,33,36)(H3,25,27,30,31,34,35);1-2H3;;;;;;;;;;;;;;;/q;;;;;;15*+1/p-15/b;;22-17+;11-9-,12-10-;;;;;;;;;;;;;;;;;
InChIKeyGTPBKMWYYKLCLP-OUGWPGPSSA-A
XLogP-45.33
TPSA1638.14 Ų
H-Bond Donors30
H-Bond Acceptors117
Rotatable Bonds93
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004282.76
LogP ≤ 5-45.33
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 10117

Analyze octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate?
The IUPAC name of octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate (CID 158362066) is octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate.
What is the SMILES notation for octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate?
The canonical SMILES for octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate is C=C(N)Nc1nc(N=CCO[O-])nc(Nc2ccc(Nc3nc(NCCN(C)C)nc(NCC(=O)[O-])n3)c(C(=O)[O-])c2)n1.CC.CN(C)c1nc(Nc2ccccc2Nc2nc(OC(/C=C\OON)C(=O)ON)nc(N(C)C)n2)nc(OC(/C=C\OON)C(=O)ON)n1.O=C([O-])C/C(=C\O[O-])Nc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3nc(Nc4ccccc4)nc(NC(CC(=O)[O-])C(=O)[O-])n3)cc2)n1.O=S(=O)([O-])c1ccc(SOO[O-])c(Nc2nc(Nc3cccc(Nc4nc(Nc5cc(SOO[O-])ccc5S(=O)(=O)[O-])nc(N(CCO)CCO)n4)c3)nc(N(CCO)CCO)n2)c1.O=S([O-])c1cc(NC2=NC(Nc3cccc4c(Nc5nc(Cc6cc(S(=O)(=O)[O-])c7ccc(S(=O)(=O)[O-])cc7c6)nc(N6CCCC6)n5)cccc34)N=C(N3CCCC3)N2)cc2cc(SOO[O-])ccc12.[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate?
The InChIKey is GTPBKMWYYKLCLP-OUGWPGPSSA-A. The full InChI is InChI=1S/C45H43N11O11S4.C32H38N12O16S4.C32H30N12O8.C24H32N14O10.C23H30N14O6.C2H6.3K.8Li.4Na/c57-66-67-68-30-11-13-32-28(23-30)22-29(25-38(32)69(58)59)46-41-51-43(54-45(52-41)56-17-3-4-18-56)48-37-10-6-7-34-35(37)8-5-9-36(34)47-42-49-40(50-44(53-42)55-15-1-2-16-55)21-26-19-27-24-31(70(60,61)62)12-14-33(27)39(20-26)71(63,64)65;45-12-8-43(9-13-46)31-39-27(37-29(41-31)35-23-18-22(63(51,52)53)5-6-25(23)62-60-58-50)33-19-2-1-3-20(16-19)34-28-38-30(42-32(40-28)44(10-14-47)11-15-48)36-24-17-21(61-59-57-49)4-7-26(24)64(54,55)56;45-24(46)15-22(17-52-51)37-31-41-27(33-18-7-3-1-4-8-18)39-29(42-31)35-20-11-13-21(14-12-20)36-30-40-28(34-19-9-5-2-6-10-19)43-32(44-30)38-23(26(49)50)16-25(47)48;1-37(2)21-31-19(33-23(35-21)43-15(17(39)45-25)9-11-41-47-27)29-13-7-5-6-8-14(13)30-20-32-22(38(3)4)36-24(34-20)44-16(18(40)46-26)10-12-42-48-28;1-12(24)28-21-32-19(26-7-9-43-42)33-22(36-21)29-13-4-5-15(14(10-13)17(40)41)30-23-34-18(25-6-8-37(2)3)31-20(35-23)27-11-16(38)39;1-2;;;;;;;;;;;;;;;/h5-14,19-20,22-25,43,48,57H,1-4,15-18,21H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H2,46,51,52,54)(H,47,49,50,53);1-7,16-18,45-50H,8-15H2,(H,51,52,53)(H,54,55,56)(H2,33,35,37,39,41)(H2,34,36,38,40,42);1-14,17,23,51H,15-16H2,(H,45,46)(H,47,48)(H,49,50)(H3,33,35,37,39,41,42)(H3,34,36,38,40,43,44);5-12,15-16H,25-28H2,1-4H3,(H,29,31,33,35)(H,30,32,34,36);4-5,7,10,42H,1,6,8-9,11,24H2,2-3H3,(H,38,39)(H,40,41)(H2,28,29,32,33,36)(H3,25,27,30,31,34,35);1-2H3;;;;;;;;;;;;;;;/q;;;;;;15*+1/p-15/b;;22-17+;11-9-,12-10-;;;;;;;;;;;;;;;;;.
What are the key properties of octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate?
octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate has a molecular weight of 4282.76 g/mol, XLogP of -45.33, 93 rotatable bonds, 30 hydrogen bond donors, and 117 hydrogen bond acceptors.
Where does this data come from?
All data for octalithium;tripotassium;tetrasodium;amino (Z)-2-[[4-[2-[[4-[(Z)-1-aminooxy-4-aminoperoxy-1-oxobut-3-en-2-yl]oxy-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]-4-aminoperoxybut-3-enoate;5-[[4-(1-aminoethenylamino)-6-(2-oxidooxyethylideneamino)-1,3,5-triazin-2-yl]amino]-2-[[4-(carboxylatomethylamino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-anilino-6-[4-[[4-anilino-6-[[(E)-3-carboxylato-1-oxidooxyprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioate;2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxidoperoxysulfanylbenzenesulfonate;ethane;3-[[4-[[5-[[2-[(7-oxidoperoxysulfanyl-4-sulfinatonaphthalen-2-yl)amino]-6-pyrrolidin-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]amino]naphthalen-1-yl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]naphthalene-1,6-disulfonate is sourced from PubChem (CID 158362066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).