HIT ID: HIT212722613
Cas No: 201024-57-9
分子式: C40H40Cl2N2O4
分子量: 683.67
常用名: IR 813 perchlorate
氢键受体数 (HBA): 1
氢键供体数 (HBD): 0
LogP: 6.767658
IUPAC: 2-{2-[2-chloro-3-(2-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}ethylidene)cyclohex-1-en-1-yl]ethenyl}-1,1,3-trimethyl-1H-benzo[e]indol-3-ium perchlorate
IUPAC: 2-{2-[2-chloro-3-(2-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}ethylidene)cyclohex-1-en-1-yl]ethenyl}-1,1,3-trimethyl-1H-benzo[e]indol-3-ium perchlorate
SMILES: [O-][Cl](=O)(=O)=O.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21 |w:9.7,7.5,15.13,c:16,34|
SMILES: [O-][Cl](=O)(=O)=O.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21 |w:9.7,7.5,15.13,c:16,34|
InChI key: QUUNBGLRLXAGFO-UHFFFAOYSA-M
