IR 813 tosylate
HIT214981725
sdf文件结构编辑类似物检索
HIT ID: HIT214981725
Cas No: 134127-48-3
分子式: C47H47ClN2O3S
分子量: 755.41
常用名: IR 813 tosylate
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
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 4-methylbenzene-1-sulfonate
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 4-methylbenzene-1-sulfonate
SMILES: Cc1ccc(cc1)S([O-])(=O)=O.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
SMILES: Cc1ccc(cc1)S([O-])(=O)=O.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChI key: LQVQHHTYXSPHSQ-UHFFFAOYSA-M
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