9-[4-[Bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-3,6-bis(dimethylamino)-d12-xanthylium Bromide

Analyte Name

9-[4-[Bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-3-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-3,6-bis(dimethylamino)-d12-xanthylium Bromide

Molecular Formula

C52 D12 H47 N4 O19 . Br

Molecular Weight

1136.018

Accurate Mass

1134.371

SMILES

[Br-].[2H]C([2H])([2H])N(c1ccc2c(c3ccc(N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c3)c5ccc(cc5[o+]c2c1)N(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI

InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1/i6D3,7D3,8D3,9D3;

IUPAC

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[3,6-bis[bis(trideuteriomethyl)amino]xanthen-10-ium-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate;bromide

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat