C.I.分散红227
C.I. Direct Red 227 · CAS 12222-51-4
- 中文名
- C.I.分散红227
- 中文别名
- 暂无
- 英文名
- C.I. Direct Red 227
- CAS
- 12222-51-4
- CID
- 16131221
- IUPAC 名称
- hexasodium;4-hydroxy-5-[[4-[4-[(E)-2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
名称与编号
- 中文名
- C.I.分散红227
- 中文别名
- 暂无
- 英文名
- C.I. Direct Red 227
- CAS
- 12222-51-4
- CID
- 16131221
- IUPAC 名称
- hexasodium;4-hydroxy-5-[[4-[4-[(E)-2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
分子属性
- 分子式
- C60H46N16Na6O22S6
- 分子量
- 1673.4 g/mol
- 精确质量
- 1672.0682999 Da
- 单同位素质量
- 1672.0682999 Da
- XLogP
- 暂无
- 极性表面积
- 634 Ų
- 氢键供体
- 6
- 氢键受体
- 38
- 可旋转键
- 16
- 重原子数
- 110
- 净电荷
- 0
- 结构复杂度
- 3360
结构标识
- InChIKey
- WBPUCWSCPXNMOA-MELJACINSA-H
- SMILES
- C1COCCN1C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C(=C4O)N=NC5=CC=CC=C5)S(=O)(=O)[O-])NC6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)NC8=NC(=NC(=N8)N9CCOCC9)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC1=CC=CC=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- InChI
- InChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11+,73-71?,74-72?;;;;;;