HIT ID: HIT212672152
Cas No: 162411-29-2
分子式: C42H44ClIN2
分子量: 739.18
常用名: Heptamethine cyanine dye-1
氢键受体数 (HBA): 1
氢键供体数 (HBD): 0
LogP: 7.481274
IUPAC: 2-[(1E)-2-[(3E)-2-chloro-3-{2-[(2E)-3-ethyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3-ethyl-1,1-dimethyl-1H-benzo[e]indol-3-ium iodide
IUPAC: 2-[(1E)-2-[(3E)-2-chloro-3-{2-[(2E)-3-ethyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl]ethenyl]-3-ethyl-1,1-dimethyl-1H-benzo[e]indol-3-ium iodide
SMILES: [I-].CCN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21 |c:13,32|
SMILES: [I-].CCN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21 |c:13,32|
InChI key: CNQCCCLLXKARPK-UHFFFAOYSA-M
