(1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate
(1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate · CAS 1075727-00-2
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate
- CAS
- 1075727-00-2
- CID
- 25155376
- IUPAC 名称
- benzenesulfonate;tert-butyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate
- CAS
- 1075727-00-2
- CID
- 25155376
- IUPAC 名称
- benzenesulfonate;tert-butyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
分子属性
- 分子式
- C34H45NO9S
- 分子量
- 643.8 g/mol
- 精确质量
- 643.28150319 Da
- 单同位素质量
- 643.28150319 Da
- XLogP
- 暂无
- 极性表面积
- 129 Ų
- 氢键供体
- 0
- 氢键受体
- 9
- 可旋转键
- 11
- 重原子数
- 45
- 净电荷
- 0
- 结构复杂度
- 851
结构标识
- InChIKey
- QDYZRXDXBZSEKV-OPMZCBONSA-M
- SMILES
- CC(C)(C)OC(=O)CC[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-]
- InChI
- InChI=1S/C28H40NO6.C6H6O3S/c1-28(2,3)35-27(30)12-14-29(4)13-11-20-17-25(33-7)26(34-8)18-21(20)22(29)15-19-9-10-23(31-5)24(16-19)32-6;7-10(8,9)6-4-2-1-3-5-6/h9-10,16-18,22H,11-15H2,1-8H3;1-5H,(H,7,8,9)/q+1;/p-1/t22-,29-;/m1./s1