1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid

C132H124N40O58S17 — CID 160961120

IUPAC1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
SMILESCOc1cc(Nc2nc(Nc3ccc(/N=N/c4cccc(SOOO)c4)cc3OCCCS(=O)(=O)O)nc(N3CC3S(=O)(=O)O)n2)ccc1/N=N/c1cccc(S(=O)(=O)O)c1.Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(SOOO)ccc3S(=O)(=O)O)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1
InChIInChI=1S/C33H30N10O17S5.C33H32N10O14S4.C33H30N10O14S4.C33H32N10O13S4/c44-18-19-13-21(40-39-20-3-1-4-24(14-20)63(49,50)51)5-8-25(19)34-31-36-32(38-33(37-31)43-17-30(43)65(55,56)57)35-26-9-6-22(15-28(26)58-11-2-12-62(46,47)48)41-42-27-16-23(61-60-59-45)7-10-29(27)64(52,53)54;1-54-28-17-20(9-12-27(28)42-41-22-6-3-8-25(16-22)60(48,49)50)34-31-36-32(38-33(37-31)43-19-30(43)61(51,52)53)35-26-11-10-23(18-29(26)55-13-4-14-59(45,46)47)40-39-21-5-2-7-24(15-21)58-57-56-44;44-19-20-15-23(41-39-21-5-9-26(10-6-21)60(49,50)51)7-11-27(20)34-31-36-32(38-33(37-31)43-18-30(43)61(52,53)54)35-28-12-8-24(17-29(28)55-13-2-14-59(46,47)48)42-40-22-3-1-4-25(16-22)58-57-56-45;1-20-15-23(41-40-22-6-3-8-26(17-22)59(48,49)50)9-11-27(20)34-31-36-32(38-33(37-31)43-19-30(43)60(51,52)53)35-28-12-10-24(18-29(28)54-13-4-14-58(45,46)47)42-39-21-5-2-7-25(16-21)57-56-55-44/h1,3-10,13-16,18,30,45H,2,11-12,17H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38);1,3-12,15-17,19,30,45H,2,13-14,18H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38)/b2*40-39+,42-41+;41-39+,42-40+;41-40+,42-39+
InChIKeySXAGGCNHYCIPPK-GSHZUXDWSA-N
MW3743.80 g/mol
LogP25.41
Rot. Bonds80

About 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid

1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid (PubChem CID 160961120) has the molecular formula C132H124N40O58S17 and a molecular weight of 3743.80 g/mol. Its IUPAC name is 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
PubChem CID160961120
Molecular FormulaC132H124N40O58S17
Molecular Weight3743.80 g/mol
Exact Mass3740.32
IUPAC Name1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
SMILESCOc1cc(Nc2nc(Nc3ccc(/N=N/c4cccc(SOOO)c4)cc3OCCCS(=O)(=O)O)nc(N3CC3S(=O)(=O)O)n2)ccc1/N=N/c1cccc(S(=O)(=O)O)c1.Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(SOOO)ccc3S(=O)(=O)O)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1
InChIInChI=1S/C33H30N10O17S5.C33H32N10O14S4.C33H30N10O14S4.C33H32N10O13S4/c44-18-19-13-21(40-39-20-3-1-4-24(14-20)63(49,50)51)5-8-25(19)34-31-36-32(38-33(37-31)43-17-30(43)65(55,56)57)35-26-9-6-22(15-28(26)58-11-2-12-62(46,47)48)41-42-27-16-23(61-60-59-45)7-10-29(27)64(52,53)54;1-54-28-17-20(9-12-27(28)42-41-22-6-3-8-25(16-22)60(48,49)50)34-31-36-32(38-33(37-31)43-19-30(43)61(51,52)53)35-26-11-10-23(18-29(26)55-13-4-14-59(45,46)47)40-39-21-5-2-7-24(15-21)58-57-56-44;44-19-20-15-23(41-39-21-5-9-26(10-6-21)60(49,50)51)7-11-27(20)34-31-36-32(38-33(37-31)43-18-30(43)61(52,53)54)35-28-12-8-24(17-29(28)55-13-2-14-59(46,47)48)42-40-22-3-1-4-25(16-22)58-57-56-45;1-20-15-23(41-40-22-6-3-8-26(17-22)59(48,49)50)9-11-27(20)34-31-36-32(38-33(37-31)43-19-30(43)60(51,52)53)35-28-12-10-24(18-29(28)54-13-4-14-58(45,46)47)42-39-21-5-2-7-25(16-21)57-56-55-44/h1,3-10,13-16,18,30,45H,2,11-12,17H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38);1,3-12,15-17,19,30,45H,2,13-14,18H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38)/b2*40-39+,42-41+;41-39+,42-40+;41-40+,42-39+
InChIKeySXAGGCNHYCIPPK-GSHZUXDWSA-N
XLogP25.41
TPSA1402.58 Ų
H-Bond Donors25
H-Bond Acceptors89
Rotatable Bonds80
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003743.80
LogP ≤ 525.41
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1089

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[4-[(2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;3-[[3-formyl-4-[[4-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 160742503
1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
CID 59237649
2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59237665
3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
CID 89039905
3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 23579577
3-[[3-methoxy-4-[[4-[4-phenyldiazenyl-2-(3-sulfopropoxy)anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 89039875
2-[[4-[[4-[3,5-dimethyl-4-[4-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89348485
3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 88935484
3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid
CID 58759166
2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 118699783
trilithium;4-[[4-amino-6-[[5-hydroxy-6-[[2-methoxy-4-[[4-[[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-(2,3-dihydroxypropylamino)-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonate;3-[[4-hydroxy-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 161144892
7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136656444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid?
The IUPAC name of 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid (CID 160961120) is 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid.
What is the SMILES notation for 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid?
The canonical SMILES for 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid is COc1cc(Nc2nc(Nc3ccc(/N=N/c4cccc(SOOO)c4)cc3OCCCS(=O)(=O)O)nc(N3CC3S(=O)(=O)O)n2)ccc1/N=N/c1cccc(S(=O)(=O)O)c1.Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(SOOO)c3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.O=Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(SOOO)ccc3S(=O)(=O)O)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.
What is the InChIKey of 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid?
The InChIKey is SXAGGCNHYCIPPK-GSHZUXDWSA-N. The full InChI is InChI=1S/C33H30N10O17S5.C33H32N10O14S4.C33H30N10O14S4.C33H32N10O13S4/c44-18-19-13-21(40-39-20-3-1-4-24(14-20)63(49,50)51)5-8-25(19)34-31-36-32(38-33(37-31)43-17-30(43)65(55,56)57)35-26-9-6-22(15-28(26)58-11-2-12-62(46,47)48)41-42-27-16-23(61-60-59-45)7-10-29(27)64(52,53)54;1-54-28-17-20(9-12-27(28)42-41-22-6-3-8-25(16-22)60(48,49)50)34-31-36-32(38-33(37-31)43-19-30(43)61(51,52)53)35-26-11-10-23(18-29(26)55-13-4-14-59(45,46)47)40-39-21-5-2-7-24(15-21)58-57-56-44;44-19-20-15-23(41-39-21-5-9-26(10-6-21)60(49,50)51)7-11-27(20)34-31-36-32(38-33(37-31)43-18-30(43)61(52,53)54)35-28-12-8-24(17-29(28)55-13-2-14-59(46,47)48)42-40-22-3-1-4-25(16-22)58-57-56-45;1-20-15-23(41-40-22-6-3-8-26(17-22)59(48,49)50)9-11-27(20)34-31-36-32(38-33(37-31)43-19-30(43)60(51,52)53)35-28-12-10-24(18-29(28)54-13-4-14-58(45,46)47)42-39-21-5-2-7-25(16-21)57-56-55-44/h1,3-10,13-16,18,30,45H,2,11-12,17H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38);1,3-12,15-17,19,30,45H,2,13-14,18H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,34,35,36,37,38);2-3,5-12,15-18,30,44H,4,13-14,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38)/b2*40-39+,42-41+;41-39+,42-40+;41-40+,42-39+.
What are the key properties of 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid?
1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid has a molecular weight of 3743.80 g/mol, XLogP of 25.41, 80 rotatable bonds, 25 hydrogen bond donors, and 89 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-formyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-formyl-4-[(4-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[3-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid;1-[4-[2-methyl-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid is sourced from PubChem (CID 160961120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).