copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

C120H88CuN11Na6O27S7- — CID 157442322

IUPACcopper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])cc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)C1=NC3[N-]C(N=C4N=C(/N=c5\[n-]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13
InChIInChI=1S/C37H32O7S2.C32H18N8.C28H22N2O8S2.C21H15NO6S.2CH4O3S.Cu.6Na/c1-22-8-7-9-23(2)32(22)18-26-12-14-29-34(20-26)44-35-21-27(19-33-24(3)16-28(17-25(33)4)45(38,39)40)13-15-30(35)37(29)31-10-5-6-11-36(31)46(41,42)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;2*1-5(2,3)4;;;;;;;/h5-17,19-21H,18H2,1-4H3,(H,38,39,40)(H,41,42,43);1-16,25-26H;3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);2-10,22-23H,1H3,(H,26,27,28);2*1H3,(H,2,3,4);;;;;;;/q;-2;;;;;+2;6*+1/p-7/b27-19+;;;;;;;;;;;;
InChIKeyDYJHFYDLIJJIRI-WNYPXYBJSA-G
MW2542.03 g/mol
LogP-2.11
Rot. Bonds15

About copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (PubChem CID 157442322) has the molecular formula C120H88CuN11Na6O27S7- and a molecular weight of 2542.03 g/mol. Its IUPAC name is copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namecopper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
PubChem CID157442322
Molecular FormulaC120H88CuN11Na6O27S7-
Molecular Weight2542.03 g/mol
Exact Mass2539.26
IUPAC Namecopper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])cc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)C1=NC3[N-]C(N=C4N=C(/N=c5\[n-]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13
InChIInChI=1S/C37H32O7S2.C32H18N8.C28H22N2O8S2.C21H15NO6S.2CH4O3S.Cu.6Na/c1-22-8-7-9-23(2)32(22)18-26-12-14-29-34(20-26)44-35-21-27(19-33-24(3)16-28(17-25(33)4)45(38,39)40)13-15-30(35)37(29)31-10-5-6-11-36(31)46(41,42)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;2*1-5(2,3)4;;;;;;;/h5-17,19-21H,18H2,1-4H3,(H,38,39,40)(H,41,42,43);1-16,25-26H;3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);2-10,22-23H,1H3,(H,26,27,28);2*1H3,(H,2,3,4);;;;;;;/q;-2;;;;;+2;6*+1/p-7/b27-19+;;;;;;;;;;;;
InChIKeyDYJHFYDLIJJIRI-WNYPXYBJSA-G
XLogP-2.11
TPSA636.59 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds15
Heavy Atoms172
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002542.03
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The IUPAC name of copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (CID 157442322) is copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.
What is the SMILES notation for copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The canonical SMILES for copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])cc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)C1=NC3[N-]C(N=C4N=C(/N=c5\[n-]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13.
What is the InChIKey of copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The InChIKey is DYJHFYDLIJJIRI-WNYPXYBJSA-G. The full InChI is InChI=1S/C37H32O7S2.C32H18N8.C28H22N2O8S2.C21H15NO6S.2CH4O3S.Cu.6Na/c1-22-8-7-9-23(2)32(22)18-26-12-14-29-34(20-26)44-35-21-27(19-33-24(3)16-28(17-25(33)4)45(38,39)40)13-15-30(35)37(29)31-10-5-6-11-36(31)46(41,42)43;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;2*1-5(2,3)4;;;;;;;/h5-17,19-21H,18H2,1-4H3,(H,38,39,40)(H,41,42,43);1-16,25-26H;3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);2-10,22-23H,1H3,(H,26,27,28);2*1H3,(H,2,3,4);;;;;;;/q;-2;;;;;+2;6*+1/p-7/b27-19+;;;;;;;;;;;;.
What are the key properties of copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate has a molecular weight of 2542.03 g/mol, XLogP of -2.11, 15 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is sourced from PubChem (CID 157442322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).