Molecule ID: 44140566

IUPAC Name: 2,3,5-trichloro-4-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;triethylazanium

Description: The molecule is a fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organoammonium salt. It contains a triethylammonium ion and an Alexa Fluor 610-X(2-).

SMILES: CCN(CC)CC.CCN(CC)CC.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(=C1C(Cl)=C(SCC(O)=NCCCCCC(=O)ON2C(=O)CCC2=O)C(=[Cl+])C(Cl)=C1C(=O)O)c1cc2c(cc1O3)N(C)C(C)(C)C=C2CS(=O)(=O)O

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

InChI: InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 314.0 Ų
- LogP: nan