3-[2-(2-{[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium-1-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
Chemical Structure Depiction of
3-[2-(2-{[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium-1-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
3-[2-(2-{[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium-1-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1)
Compound characteristics
| Compound ID: | 2324-0172 |
| Compound Name: | 3-[2-(2-{[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)naphtho[1,2-d][1,3]thiazol-1-ium-1-yl]propane-1-sulfonate--N,N-diethylethanamine (1/1) |
| Molecular Weight: | 762.04 |
| Molecular Formula: | C30 H32 N2 O7 S4 |
| Salt: | (C2H5)3N |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2c3ccccc3ccc2s1)/C=C1/N(CCCS(O)(=O)=O)c2cc(ccc2S1)OC |
| Stereo: | ACHIRAL |
| logP: | 3.7187 |
| logD: | -5.7076 |
| logSw: | -4.1771 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 95.817 |
| InChI Key: | BTBUHSGLHXIGRD-UHFFFAOYSA-N |