9-[2-(乙氧羰基)苯基]-3,6-二(乙氨 基)-2,7-二甲基占吨翁、4,5-二氢-5- 氧代-1-(4-磺基苯基)-4-[(4-磺基苯 基)偶氮]-1H-吡唑-3-甲酸的盐(3:1)
9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium, salt with 4,5-dihydro-5-oxo-1-(4-sulphophenyl)-4-[(4-sulphophenyl)azo]-1H-pyrazole-3-carboxylic acid (3:1) · CAS 65138-66-1
- 中文名
- 9-[2-(乙氧羰基)苯基]-3,6-二(乙氨 基)-2,7-二甲基占吨翁、4,5-二氢-5- 氧代-1-(4-磺基苯基)-4-[(4-磺基苯 基)偶氮]-1H-吡唑-3-甲酸的盐(3:1)
- 中文别名
- 暂无
- 英文名
- 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium, salt with 4,5-dihydro-5-oxo-1-(4-sulphophenyl)-4-[(4-sulphophenyl)azo]-1H-pyrazole-3-carboxylic acid (3:1)
- CAS
- 65138-66-1
- CID
- 11979403
- IUPAC 名称
- tris([9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
名称与编号
- 中文名
- 9-[2-(乙氧羰基)苯基]-3,6-二(乙氨 基)-2,7-二甲基占吨翁、4,5-二氢-5- 氧代-1-(4-磺基苯基)-4-[(4-磺基苯 基)偶氮]-1H-吡唑-3-甲酸的盐(3:1)
- 中文别名
- 暂无
- 英文名
- 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium, salt with 4,5-dihydro-5-oxo-1-(4-sulphophenyl)-4-[(4-sulphophenyl)azo]-1H-pyrazole-3-carboxylic acid (3:1)
- CAS
- 65138-66-1
- CID
- 11979403
- IUPAC 名称
- tris([9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
分子属性
- 分子式
- C100H102N10O18S2
- 分子量
- 1796.1 g/mol
- 精确质量
- 1795.68485363 Da
- 单同位素质量
- 1794.68149879 Da
- XLogP
- 暂无
- 极性表面积
- 413 Ų
- 氢键供体
- 6
- 氢键受体
- 24
- 可旋转键
- 24
- 重原子数
- 130
- 净电荷
- 0
- 结构复杂度
- 1770
结构标识
- InChIKey
- BMRGJXCZTIOHHC-UHFFFAOYSA-N
- SMILES
- CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]
- InChI
- InChI=1S/3C28H30N2O3.C16H12N4O9S2/c3*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h3*9-16,29H,6-8H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)