(2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate
(2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate · CAS 160911-24-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate
- CAS
- 160911-24-0
- CID
- 15331127
- IUPAC 名称
- (2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate
- CAS
- 160911-24-0
- CID
- 15331127
- IUPAC 名称
- (2Z)-2-[[(3Z)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;4-methylbenzenesulfonate
分子属性
- 分子式
- C39H38N2O3S3
- 分子量
- 678.9 g/mol
- 精确质量
- 678.2044566 Da
- 单同位素质量
- 678.2044566 Da
- XLogP
- 暂无
- 极性表面积
- 126 Ų
- 氢键供体
- 0
- 氢键受体
- 6
- 可旋转键
- 3
- 重原子数
- 47
- 净电荷
- 0
- 结构复杂度
- 1020
结构标识
- InChIKey
- RIVSLVUYBPDOLG-UHFFFAOYSA-M
- SMILES
- CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC2=C(C=C1)N(/C(=C/C3=C/C(=C\C4=[N+](C5=C(S4)C=C(C=C5)C)C)/CC(C3)C6=CC=CC=C6)/S2)C
- InChI
- InChI=1S/C32H31N2S2.C7H8O3S/c1-21-10-12-27-29(14-21)35-31(33(27)3)19-23-16-24(18-26(17-23)25-8-6-5-7-9-25)20-32-34(4)28-13-11-22(2)15-30(28)36-32;1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-20,26H,17-18H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1