HIT ID: HIT212672675
Cas No: 1392488-07-1
分子式: C26H25NO8S2
分子量: 543.61
常用名: NIR dye-1
氢键受体数 (HBA): 8
氢键供体数 (HBD): 2
LogP: 2.1683242
IUPAC: 2-[(1E)-2-(6-hydroxy-5-sulfo-7-sulfonato-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium
IUPAC: 2-[(1E)-2-(6-hydroxy-5-sulfo-7-sulfonato-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium
SMILES: C[N+]1=C(\C=C\C2=C3Oc4c(C=C3CCC2)cc(c(O)c4S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2ccccc12 |c:1,5,10|
SMILES: C[N+]1=C(\C=C\C2=C3Oc4c(C=C3CCC2)cc(c(O)c4S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2ccccc12 |c:1,5,10|
InChI key: QPJLDQIEJYZMPZ-UHFFFAOYSA-N
