sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate · CAS 63721-83-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
- CAS
- 63721-83-5
- CID
- 23673962
- IUPAC 名称
- sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
- CAS
- 63721-83-5
- CID
- 23673962
- IUPAC 名称
- sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
分子属性
- 分子式
- C31H31N2NaO13S
- 分子量
- 694.6 g/mol
- 精确质量
- 694.1444545 Da
- 单同位素质量
- 694.1444545 Da
- XLogP
- 暂无
- 极性表面积
- 259 Ų
- 氢键供体
- 5
- 氢键受体
- 15
- 可旋转键
- 15
- 重原子数
- 48
- 净电荷
- 0
- 结构复杂度
- 1420
结构标识
- InChIKey
- VFKMJZUEFSTCGQ-XVSWSKOJSA-M
- SMILES
- CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)/C(=C/2\C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
- InChI
- InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20-;