C168H145N25Na6O38S11 — CID 162204196
hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide (PubChem CID 162204196) has the molecular formula C168H145N25Na6O38S11 and a molecular weight of 3612.82 g/mol. Its IUPAC name is hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide.
| Compound Name | hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide |
|---|---|
| PubChem CID | 162204196 |
| Molecular Formula | C168H145N25Na6O38S11 |
| Molecular Weight | 3612.82 g/mol |
| Exact Mass | 3609.65 |
| IUPAC Name | hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide |
| SMILES | CC(=O)Nc1c[c-]cc2cc(S(=O)(=O)[O-])c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)Cc5ccc(C)cc5)cc4)cc3C)c(O)c12.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.COc1cc(/N=N/c2ccc(S(=O)(=O)Cc3ccc(C)cc3)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(Nc3ccccc3)ccc2c1O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |
| InChI | InChI=1S/C38H33N5O7S2.C34H30N5O7S2.3C32H29N5O7S2.6Na.O3S/c1-24-9-11-26(12-10-24)23-51(45,46)31-16-13-29(14-17-31)40-41-33-22-35(50-3)34(19-25(33)2)42-43-37-36(52(47,48)49)21-27-20-30(15-18-32(27)38(37)44)39-28-7-5-4-6-8-28;1-20-8-10-24(11-9-20)19-47(42,43)27-14-12-26(13-15-27)36-37-29-16-22(3)30(17-21(29)2)38-39-33-31(48(44,45)46)18-25-6-5-7-28(35-23(4)40)32(25)34(33)41;3*1-4-45(39,40)25-13-10-23(11-14-25)34-35-27-19-29(44-3)28(16-20(27)2)36-37-31-30(46(41,42)43)18-21-17-24(12-15-26(21)32(31)38)33-22-8-6-5-7-9-22;;;;;;;1-4(2)3/h4-22,39,44H,23H2,1-3H3,(H,47,48,49);6-18,41H,19H2,1-4H3,(H,35,40)(H,44,45,46);3*5-19,33,38H,4H2,1-3H3,(H,41,42,43);;;;;;;/q;-1;;;;6*+1;/p-5/b41-40+,43-42+;37-36+,39-38+;3*35-34+,37-36+;;;;;;; |
| InChIKey | IBGQCIVBIUGYJF-RIIKWDAPSA-I |
| XLogP | 22.98 |
| TPSA | 970.40 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 62 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 248 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3612.82 |
| LogP ≤ 5 | 22.98 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 62 |