HIT ID: HIT107347050
Cas No: 111974-72-2
分子式: C46H54N6O8S2
分子量: 883.09
常用名: Quetiapine hemifumarate
氢键受体数 (HBA): 5
氢键供体数 (HBD): 1
LogP: 2.992000000000000e+000
IUPAC: (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)
IUPAC: (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)
SMILES: OC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:20,50|
SMILES: OC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:20,50|
InChI key: ZTHJULTYCAQOIJ-WXXKFALUSA-N
