3,6-diamino-9-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-4,5-disulfo-10??-xanthen-10-ylium

CAS: 1374019-99-4

Formula: C25H18N3O13S2

SMILES: NC1=CC=C2C([O+]=C3C(C=CC(N)=C3S(O)(=O)=O)=C2C2=CC=C(C=C2C(O)=O)C(=O)ON2C(=O)CCC2=O)=C1S(O)(=O)=O

IUPAC: 3,6-diamino-9-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-4,5-disulfo-10??-xanthen-10-ylium

InChI: InChI=1S/C25H17N3O13S2/c26-15-5-3-12-19(11-2-1-10(9-14(11)24(31)32)25(33)41-28-17(29)7-8-18(28)30)13-4-6-16(27)23(43(37,38)39)21(13)40-20(12)22(15)42(34,35)36/h1-6,9H,7-8,26-27H2,(H2-,31,32,34,35,36,37,38,39)/p+1

Composition: C (47.47%), H (2.87%), N (6.64%), O (32.88%), S (10.14%)

Molar Mass: 632.55

Atom Count: 61

Heavy Atom Count: 43