N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]苯基]亚甲 基]-2,5-环己二烯-1-亚基]-N-乙基- 芳硫-苯甲铵内盐钠
benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt, sodium salt · CAS 94248-53-0
- 中文名
- N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]苯基]亚甲 基]-2,5-环己二烯-1-亚基]-N-乙基- 芳硫-苯甲铵内盐钠
- 中文别名
- 暂无
- 英文名
- benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt, sodium salt
- CAS
- 94248-53-0
- CID
- 44150391
- IUPAC 名称
- sodium [4-[(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[phenyl(sulfonato)methyl]amino]phenyl]methyl]-N-ethylanilino]-phenylmethanesulfonate
名称与编号
- 中文名
- N-[4-[[4-(二乙氨基)苯基][4-[乙基 [(磺苯基)甲基]氨基]苯基]亚甲 基]-2,5-环己二烯-1-亚基]-N-乙基- 芳硫-苯甲铵内盐钠
- 中文别名
- 暂无
- 英文名
- benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt, sodium salt
- CAS
- 94248-53-0
- CID
- 44150391
- IUPAC 名称
- sodium [4-[(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[phenyl(sulfonato)methyl]amino]phenyl]methyl]-N-ethylanilino]-phenylmethanesulfonate
分子属性
- 分子式
- C41H44N3NaO6S2
- 分子量
- 761.9 g/mol
- 精确质量
- 761.25692276 Da
- 单同位素质量
- 761.25692276 Da
- XLogP
- 暂无
- 极性表面积
- 141 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 12
- 重原子数
- 53
- 净电荷
- 0
- 结构复杂度
- 1360
结构标识
- InChIKey
- ZLMJOPICXVXABS-UHFFFAOYSA-M
- SMILES
- CCN(C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)C(C4=CC=CC=C4)S(=O)(=O)[O-])C(C5=CC=CC=C5)S(=O)(=O)[O-].[Na+]
- InChI
- InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-25-19-31(20-26-36)39(32-21-27-37(28-22-32)43(7-3)40(51(45,46)47)34-15-11-9-12-16-34)33-23-29-38(30-24-33)44(8-4)41(52(48,49)50)35-17-13-10-14-18-35;/h9-30,40-41H,5-8H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1