Molecule ID: 25229582

IUPAC Name: 4-[[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-[methyl-(4-sulfonatophenyl)azaniumylidene]xanthen-3-yl]-methylamino]benzenesulfonate;hydron;chloride

Description: The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).

SMILES: CN(c1ccc(S(=O)(=O)[O-])cc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)ON4C(=O)CCC4=O)CC3)c3ccc(N(C)c4ccc(S(=O)(=O)O)cc4)cc3[o+]c2c1.Cl

SELFIES: [C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][S][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][C][=O+1][C][Ring2][Ring2][#C][=C][Ring2][Branch1][Ring1].[Cl]

InChI: InChI=1S/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: nan