HIT ID: HIT214316339
Cas No: 172616-80-7
分子式: C46H51ClN2NaO6S2
分子量: 850.48
常用名: IR-820
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium sodium
IUPAC: 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium sodium
SMILES: [Na].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(O)(=O)=O)c2ccc3ccccc3c12 |w:13.12,6.4,4.41,c:13,38|jcExt:v:0:0
SMILES: [Na].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(O)(=O)=O)c2ccc3ccccc3c12 |w:13.12,6.4,4.41,c:13,38|jcExt:v:0:0
InChI key: OULXLELEKWYPFY-UHFFFAOYSA-N
