IR-58
HIT218848324
sdf文件结构编辑类似物检索
HIT ID: HIT218848324
Cas No: 2374274-85-6
分子式: C58H82BrClN4O6
分子量: 1046.67
常用名: IR-58
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-(2-{2-chloro-3-[2-(1-{10-[(2-methoxy-2-oxoethyl)carbamoyl]decyl}-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1-{10-[(2-methoxy-2-oxoethyl)carbamoyl]decyl}-3,3-dimethyl-3H-indol-1-ium bromide
IUPAC: 2-(2-{2-chloro-3-[2-(1-{10-[(2-methoxy-2-oxoethyl)carbamoyl]decyl}-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1-{10-[(2-methoxy-2-oxoethyl)carbamoyl]decyl}-3,3-dimethyl-3H-indol-1-ium bromide
SMILES: [Br-].COC(=O)CNC(=O)CCCCCCCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCCCCCCC(=O)NCC(=O)OC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc12
SMILES: [Br-].COC(=O)CNC(=O)CCCCCCCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCCCCCCC(=O)NCC(=O)OC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc12
InChI key: BMRWNJCATBASDR-UHFFFAOYSA-N
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