2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid

C135H144N10O15S5 — CID 159591248

IUPAC2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
SMILESCCSCCN(Cc1ccccn1)Cc1c(O)c(C)cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)cc-3oc12.CCSCCN(Cc1ccccn1)Cc1c2oc3c(CN(CCSCC)Cc4ccccn4)c(O)c(C)cc3c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c-2cc(C)c1=O.Cc1cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)c(CN(Cc4ccccn4)Cc4cccs4)c-3oc2c(CN(Cc2ccccn2)Cc2cccs2)c1O
InChIInChI=1S/C50H48N4O5S2.C48H56N4O5S2.C37H40N2O5S/c1-29-21-39-45(43-33(5)31(3)32(4)34(6)44(43)50(57)58)40-22-30(2)47(56)42(28-54(26-38-16-12-20-61-38)24-36-14-8-10-18-52-36)49(40)59-48(39)41(46(29)55)27-53(25-37-15-11-19-60-37)23-35-13-7-9-17-51-35;1-9-58-21-19-51(25-35-15-11-13-17-49-35)27-39-44(53)29(3)23-37-43(41-33(7)31(5)32(6)34(8)42(41)48(55)56)38-24-30(4)45(54)40(47(38)57-46(37)39)28-52(20-22-59-10-2)26-36-16-12-14-18-50-36;1-8-45-14-13-39(18-26-11-9-10-12-38-26)19-29-35(41)21(3)16-28-34(27-15-20(2)30(40)17-31(27)44-36(28)29)32-24(6)22(4)23(5)25(7)33(32)37(42)43/h7-22,55H,23-28H2,1-6H3,(H,57,58);11-18,23-24,53H,9-10,19-22,25-28H2,1-8H3,(H,55,56);9-12,15-17,41H,8,13-14,18-19H2,1-7H3,(H,42,43)
InChIKeyMKGOTDAFUKIKPY-UHFFFAOYSA-N
MW2307.03 g/mol
LogP29.23
Rot. Bonds42

About 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid

2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid (PubChem CID 159591248) has the molecular formula C135H144N10O15S5 and a molecular weight of 2307.03 g/mol. Its IUPAC name is 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
PubChem CID159591248
Molecular FormulaC135H144N10O15S5
Molecular Weight2307.03 g/mol
Exact Mass2304.94
IUPAC Name2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
SMILESCCSCCN(Cc1ccccn1)Cc1c(O)c(C)cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)cc-3oc12.CCSCCN(Cc1ccccn1)Cc1c2oc3c(CN(CCSCC)Cc4ccccn4)c(O)c(C)cc3c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c-2cc(C)c1=O.Cc1cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)c(CN(Cc4ccccn4)Cc4cccs4)c-3oc2c(CN(Cc2ccccn2)Cc2cccs2)c1O
InChIInChI=1S/C50H48N4O5S2.C48H56N4O5S2.C37H40N2O5S/c1-29-21-39-45(43-33(5)31(3)32(4)34(6)44(43)50(57)58)40-22-30(2)47(56)42(28-54(26-38-16-12-20-61-38)24-36-14-8-10-18-52-36)49(40)59-48(39)41(46(29)55)27-53(25-37-15-11-19-60-37)23-35-13-7-9-17-51-35;1-9-58-21-19-51(25-35-15-11-13-17-49-35)27-39-44(53)29(3)23-37-43(41-33(7)31(5)32(6)34(8)42(41)48(55)56)38-24-30(4)45(54)40(47(38)57-46(37)39)28-52(20-22-59-10-2)26-36-16-12-14-18-50-36;1-8-45-14-13-39(18-26-11-9-10-12-38-26)19-29-35(41)21(3)16-28-34(27-15-20(2)30(40)17-31(27)44-36(28)29)32-24(6)22(4)23(5)25(7)33(32)37(42)43/h7-22,55H,23-28H2,1-6H3,(H,57,58);11-18,23-24,53H,9-10,19-22,25-28H2,1-8H3,(H,55,56);9-12,15-17,41H,8,13-14,18-19H2,1-7H3,(H,42,43)
InChIKeyMKGOTDAFUKIKPY-UHFFFAOYSA-N
XLogP29.23
TPSA343.87 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.03
LogP ≤ 529.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid with MolForge

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Related Compounds

2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid
CID 90941552
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101732054
2-[2,7-Difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
CID 102150206
2-[2,7-Difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
CID 102150208
2-[2,7-Dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
CID 102150211
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 11366212
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
CID 89773813
2-[3-Hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyrazin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
CID 89773815
2-[3-Hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
CID 89773816
2-[4,5-Bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
CID 89773818
2-[4-[[2-Ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid
CID 89773819
Dipotassium;2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid;carbanide;ethane
CID 157133141

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid?
The IUPAC name of 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid (CID 159591248) is 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid.
What is the SMILES notation for 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid?
The canonical SMILES for 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid is CCSCCN(Cc1ccccn1)Cc1c(O)c(C)cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)cc-3oc12.CCSCCN(Cc1ccccn1)Cc1c2oc3c(CN(CCSCC)Cc4ccccn4)c(O)c(C)cc3c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c-2cc(C)c1=O.Cc1cc2c(-c3c(C)c(C)c(C)c(C)c3C(=O)O)c3cc(C)c(=O)c(CN(Cc4ccccn4)Cc4cccs4)c-3oc2c(CN(Cc2ccccn2)Cc2cccs2)c1O.
What is the InChIKey of 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid?
The InChIKey is MKGOTDAFUKIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N4O5S2.C48H56N4O5S2.C37H40N2O5S/c1-29-21-39-45(43-33(5)31(3)32(4)34(6)44(43)50(57)58)40-22-30(2)47(56)42(28-54(26-38-16-12-20-61-38)24-36-14-8-10-18-52-36)49(40)59-48(39)41(46(29)55)27-53(25-37-15-11-19-60-37)23-35-13-7-9-17-51-35;1-9-58-21-19-51(25-35-15-11-13-17-49-35)27-39-44(53)29(3)23-37-43(41-33(7)31(5)32(6)34(8)42(41)48(55)56)38-24-30(4)45(54)40(47(38)57-46(37)39)28-52(20-22-59-10-2)26-36-16-12-14-18-50-36;1-8-45-14-13-39(18-26-11-9-10-12-38-26)19-29-35(41)21(3)16-28-34(27-15-20(2)30(40)17-31(27)44-36(28)29)32-24(6)22(4)23(5)25(7)33(32)37(42)43/h7-22,55H,23-28H2,1-6H3,(H,57,58);11-18,23-24,53H,9-10,19-22,25-28H2,1-8H3,(H,55,56);9-12,15-17,41H,8,13-14,18-19H2,1-7H3,(H,42,43).
What are the key properties of 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid?
2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid has a molecular weight of 2307.03 g/mol, XLogP of 29.23, 42 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[4-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid;2-[3-hydroxy-2,7-dimethyl-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetramethylbenzoic acid is sourced from PubChem (CID 159591248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).