C120H88CuN11Na6O27S7- — CID 157442322
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.
| Compound Name | 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 |
| Molecular Formula | C120H88CuN11Na6O27S7- |
| Molecular Weight | 2542.03 g/mol |
| Exact Mass | 2539.26 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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+;;;;;;;;;;;; |
| InChIKey | DYJHFYDLIJJIRI-WNYPXYBJSA-G |
| XLogP | -2.11 |
| TPSA | 636.59 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 172 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2542.03 |
| LogP ≤ 5 | -2.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |
| 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'} |
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