| Properties | Image |
|---|
| MNX_ID | MNXM109102 |
 |
| reference | chebi:52275 |
| formula | C25H25N2NaO7S2 |
| global charge | 0 |
| mol weight | 552.606 |
| InChIKey | YEOUFHBJWTZWCZ-UHFFFAOYSA-M |
| InChI | InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1 |
| SMILES | CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=C(S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C=C3)=C2C=C1C.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][NH:26][C:20]1=[CH:12][C:22]2=[C:18]([CH:9]=[C:14]1[CH3:3])[C:25]([C:17]1=[C:24]([S:36]([O-:31])(=[O:32])=[O:33])[CH:11]=[C:16]([S:35](=[O:28])([OH:29])=[O:30])[CH:7]=[CH:8]1)=[C:19]1[CH:10]=[C:15]([CH3:4])[C:21]([NH:27][CH2:6][CH3:2])=[CH:13][C:23]1=[O+:34]2.[Na+:37] |
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