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| IUPAC Name: | sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate |
| Description: | Isosulfan Blue (CAS# 68238-36-8) is a useful research chemical compound. |
| Molecular Weight: | 566.66 |
| Molecular Formula: | C27H31N2O6S2Na |
| Canonical SMILES: | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+] |
| InChI: | InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 |
| InChI Key: | NLUFDZBOHMOBOE-UHFFFAOYSA-M |
| Solubility: | Solubility in water, 30 mg/mL at 25 °C; solubility in ethylene glycol monomethyl ether 30 mg/mL; in ethanol 7 mg/mL |
| Appearance: | Blue-green liquid |
| LogP: | 6.21260 |
| Vapor Pressure: | 1.87X10-36 mm Hg at 25 °C (est) |
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