SCHEMBL29358980

SCHEMBL29358980

CAS

956579-01-4

PubChem CID

25041915

SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)S(=O)(=O)[O-])CCCCCC(=O)ON7C(=O)CCC7=O)C.[Na+].[Na+].[Na+]

Molecular Formula

C50H54N3Na3O17S4

Molecular Weight

1166.224

Exact Mass

1165.2029

InChI

InChI=1S/C50H57N3O17S4.3Na/c1-49(2)39-31-37(73(63,64)65)20-22-41(39)51(28-7-5-6-13-47(56)70-53-45(54)26-27-46(53)55)43(49)24-14-33-11-10-12-34(48(33)69-35-16-18-36(19-17-35)72(60,61)62)15-25-44-50(3,4)40-32-38(74(66,67)68)21-23-42(40)52(44)29-8-9-30-71(57,58)59;;;/h14-25,31-32H,5-13,26-30H2,1-4H3,(H3-,57,58,59,60,61,62,63,64,65,66,67,68);;;/q;3*+1/p-3

InChIKey

PBPMREYPAOZRBU-UHFFFAOYSA-K

LogP

-3.0386

TPSA

307.96