3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione

C225H272N14O63S2 — CID 162192936

IUPAC3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione
SMILESCCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCN(CCOCCO)C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CC)CCOCCO)cc3O)=C2O)C=C1.CSCCN(C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CCSC)c4ccccc4)cc3O)=C2O)C=C1)c1ccccc1.O=C1C=C(N(CC(O)CO)CC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CC(O)CO)CC(O)CO)cc2O)=C1O.O=C1C=C(N(CCC(O)CO)CCC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCC(O)CO)CCC(O)CO)cc2O)=C1O.O=C1C=C(N(CCOCCO)CCOCCO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCOCCO)CCOCCO)cc2O)=C1O
InChIInChI=1S/C35H32N2O5S2.2C33H44N2O13.2C33H40N2O5.C29H36N2O13.C29H36N2O9/c1-43-19-17-36(23-9-5-3-6-10-23)25-13-15-27(29(38)21-25)31-33(40)32(35(42)34(31)41)28-16-14-26(22-30(28)39)37(18-20-44-2)24-11-7-4-8-12-24;36-9-17-45-13-5-34(6-14-46-18-10-37)23-1-3-25(27(40)21-23)29-31(42)30(33(44)32(29)43)26-4-2-24(22-28(26)41)35(7-15-47-19-11-38)8-16-48-20-12-39;36-15-21(40)5-9-34(10-6-22(41)16-37)19-1-3-25(27(44)13-19)29-31(46)30(33(48)32(29)47)26-4-2-20(14-28(26)45)35(11-7-23(42)17-38)12-8-24(43)18-39;2*1-3-5-7-9-17-34-19-15-21-25(34)13-11-23(29(21)36)27-31(38)28(33(40)32(27)39)24-12-14-26-22(30(24)37)16-20-35(26)18-10-8-6-4-2;32-11-17(36)7-30(8-18(37)12-33)15-1-3-21(23(40)5-15)25-27(42)26(29(44)28(25)43)22-4-2-16(6-24(22)41)31(9-19(38)13-34)10-20(39)14-35;1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h3-16,21-22,38,40H,17-20H2,1-2H3;1-4,21-22,36-40,42H,5-20H2;1-4,13-14,21-24,36-44,46H,5-12,15-18H2;2*11-14,36,38H,3-10,15-20H2,1-2H3;1-6,17-20,32-40,42H,7-14H2;5-8,17-18,32-34,36H,3-4,9-16H2,1-2H3
InChIKeyWJVLIWAHAUSOKY-UHFFFAOYSA-N
MW4244.82 g/mol
LogP13.41
Rot. Bonds105

About 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione

3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione (PubChem CID 162192936) has the molecular formula C225H272N14O63S2 and a molecular weight of 4244.82 g/mol. Its IUPAC name is 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione
PubChem CID162192936
Molecular FormulaC225H272N14O63S2
Molecular Weight4244.82 g/mol
Exact Mass4241.80
IUPAC Name3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione
SMILESCCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCN(CCOCCO)C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CC)CCOCCO)cc3O)=C2O)C=C1.CSCCN(C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CCSC)c4ccccc4)cc3O)=C2O)C=C1)c1ccccc1.O=C1C=C(N(CC(O)CO)CC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CC(O)CO)CC(O)CO)cc2O)=C1O.O=C1C=C(N(CCC(O)CO)CCC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCC(O)CO)CCC(O)CO)cc2O)=C1O.O=C1C=C(N(CCOCCO)CCOCCO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCOCCO)CCOCCO)cc2O)=C1O
InChIInChI=1S/C35H32N2O5S2.2C33H44N2O13.2C33H40N2O5.C29H36N2O13.C29H36N2O9/c1-43-19-17-36(23-9-5-3-6-10-23)25-13-15-27(29(38)21-25)31-33(40)32(35(42)34(31)41)28-16-14-26(22-30(28)39)37(18-20-44-2)24-11-7-4-8-12-24;36-9-17-45-13-5-34(6-14-46-18-10-37)23-1-3-25(27(40)21-23)29-31(42)30(33(44)32(29)43)26-4-2-24(22-28(26)41)35(7-15-47-19-11-38)8-16-48-20-12-39;36-15-21(40)5-9-34(10-6-22(41)16-37)19-1-3-25(27(44)13-19)29-31(46)30(33(48)32(29)47)26-4-2-20(14-28(26)45)35(11-7-23(42)17-38)12-8-24(43)18-39;2*1-3-5-7-9-17-34-19-15-21-25(34)13-11-23(29(21)36)27-31(38)28(33(40)32(27)39)24-12-14-26-22(30(24)37)16-20-35(26)18-10-8-6-4-2;32-11-17(36)7-30(8-18(37)12-33)15-1-3-21(23(40)5-15)25-27(42)26(29(44)28(25)43)22-4-2-16(6-24(22)41)31(9-19(38)13-34)10-20(39)14-35;1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h3-16,21-22,38,40H,17-20H2,1-2H3;1-4,21-22,36-40,42H,5-20H2;1-4,13-14,21-24,36-44,46H,5-12,15-18H2;2*11-14,36,38H,3-10,15-20H2,1-2H3;1-6,17-20,32-40,42H,7-14H2;5-8,17-18,32-34,36H,3-4,9-16H2,1-2H3
InChIKeyWJVLIWAHAUSOKY-UHFFFAOYSA-N
XLogP13.41
TPSA1187.49 Ų
H-Bond Donors36
H-Bond Acceptors79
Rotatable Bonds105
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004244.82
LogP ≤ 513.41
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1079

Analyze 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione?
The IUPAC name of 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione (CID 162192936) is 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione is CCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCCCCCN1CCC2=C1C=CC(=C1C(=O)C(=O)C(c3ccc4c(c3O)CCN4CCCCCC)=C1O)C2=O.CCN(CCOCCO)C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CC)CCOCCO)cc3O)=C2O)C=C1.CSCCN(C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CCSC)c4ccccc4)cc3O)=C2O)C=C1)c1ccccc1.O=C1C=C(N(CC(O)CO)CC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CC(O)CO)CC(O)CO)cc2O)=C1O.O=C1C=C(N(CCC(O)CO)CCC(O)CO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCC(O)CO)CCC(O)CO)cc2O)=C1O.O=C1C=C(N(CCOCCO)CCOCCO)C=CC1=C1C(=O)C(=O)C(c2ccc(N(CCOCCO)CCOCCO)cc2O)=C1O.
What is the InChIKey of 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione?
The InChIKey is WJVLIWAHAUSOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5S2.2C33H44N2O13.2C33H40N2O5.C29H36N2O13.C29H36N2O9/c1-43-19-17-36(23-9-5-3-6-10-23)25-13-15-27(29(38)21-25)31-33(40)32(35(42)34(31)41)28-16-14-26(22-30(28)39)37(18-20-44-2)24-11-7-4-8-12-24;36-9-17-45-13-5-34(6-14-46-18-10-37)23-1-3-25(27(40)21-23)29-31(42)30(33(44)32(29)43)26-4-2-24(22-28(26)41)35(7-15-47-19-11-38)8-16-48-20-12-39;36-15-21(40)5-9-34(10-6-22(41)16-37)19-1-3-25(27(44)13-19)29-31(46)30(33(48)32(29)47)26-4-2-20(14-28(26)45)35(11-7-23(42)17-38)12-8-24(43)18-39;2*1-3-5-7-9-17-34-19-15-21-25(34)13-11-23(29(21)36)27-31(38)28(33(40)32(27)39)24-12-14-26-22(30(24)37)16-20-35(26)18-10-8-6-4-2;32-11-17(36)7-30(8-18(37)12-33)15-1-3-21(23(40)5-15)25-27(42)26(29(44)28(25)43)22-4-2-16(6-24(22)41)31(9-19(38)13-34)10-20(39)14-35;1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h3-16,21-22,38,40H,17-20H2,1-2H3;1-4,21-22,36-40,42H,5-20H2;1-4,13-14,21-24,36-44,46H,5-12,15-18H2;2*11-14,36,38H,3-10,15-20H2,1-2H3;1-6,17-20,32-40,42H,7-14H2;5-8,17-18,32-34,36H,3-4,9-16H2,1-2H3.
What are the key properties of 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione?
3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione has a molecular weight of 4244.82 g/mol, XLogP of 13.41, 105 rotatable bonds, 36 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 162192936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).