HIT ID: HIT212717445
Cas No:
分子式: C34H32IN3O6
分子量: 705.549
常用名: NIR-HS
氢键受体数 (HBA): 5
氢键供体数 (HBD): 0
LogP: 5.069662
IUPAC: 2-[(1E)-2-[6-(2,4-dinitrophenoxy)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide
IUPAC: 2-[(1E)-2-[6-(2,4-dinitrophenoxy)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide
SMILES: [I-].CCC[N+]1=C(\C=C\C2=C3Oc4cc(Oc5ccc(cc5[N+]([O-])=O)[N+]([O-])=O)ccc4C=C3CCC2)C(C)(C)c2ccccc12 |c:3,7,31|
SMILES: [I-].CCC[N+]1=C(\C=C\C2=C3Oc4cc(Oc5ccc(cc5[N+]([O-])=O)[N+]([O-])=O)ccc4C=C3CCC2)C(C)(C)c2ccccc12 |c:3,7,31|
InChI key: OBQFEKRRPLICOT-IWSIBTJSSA-M
