| Properties | Image |
|---|
| MNX_ID | MNXM51716 |
 |
| reference | chebi:51974 |
| formula | C36H45N2NaO9S2 |
| global charge | 0 |
| mol weight | 736.885 |
| InChIKey | XWSCEJVWSMFZTI-UHFFFAOYSA-M |
| InChI | InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1 |
| SMILES | CCN(CC)C1=CC=C2C(=C1)[O+]=C(C=CC=C1N(CCCS(=O)(=O)[O-])C3=CC=C(S(=O)(=O)[O-])C=C3C1(C)CCCC(=O)O)C=C2C(C)(C)C.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/b12-9?,33-13?;/t36?; |
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| SMILES (mnx) | [CH3:1][CH2:7][N:37]([CH2:8][CH3:2])[C:25]1=[CH:22][C:32]2=[O+:47][C:26]([CH:12]=[CH:9][CH:13]=[C:33]3[C:36]([CH3:6])([CH2:19][CH2:10][CH2:14][C:34](=[O:39])[OH:40])[C:30]4=[C:31]([CH:18]=[CH:16][C:27]([S:49]([O-:44])(=[O:45])=[O:46])=[CH:24]4)[N:38]3[CH2:20][CH2:11][CH2:21][S:48](=[O:41])([OH:42])=[O:43])=[CH:23][C:29]([C:35]([CH3:3])([CH3:4])[CH3:5])=[C:28]2[CH:17]=[CH:15]1.[Na+:50] |
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