| Pubchem Sid | 504752796 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752796 |
| Canonical Smiles | C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+] |
| IUPAC Name | trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate |
| InChIKey | FKVXIGHJGBQFIH-UHFFFAOYSA-K |
| INCHI | 1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3 |
| Isomeric SMILES | C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+] |
| RTECS | QJ6158000 |
| PubChem CID | 17057 |
| Molecular Weight | 830.7 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzidines |
| Alternative Parents | 2-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 1-sulfo,2-unsubstituted aromatic compounds Phenoxides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Benzidine - Naphthalene sulfonate - 2-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Amine - Organic nitrogen compound - Organic salt - Organic sodium salt - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group. |
| External Descriptors | Not available |
| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 830.700 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 5 |
| Exact Mass | 830.012 Da |
| Monoisotopic Mass | 830.012 Da |
| Topological Polar Surface Area | 339.000 Ų |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Complexity | 1590.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 4 |
| 1. Xie Yifan, Feng Shuo, Deng Linxiao, Cai Aoran, Gan Liyu, Jiang Zifan, Yang Peng, Ye Guilin, Liu Zaiqing, Wen Li, Zhu Qing, Zhang Wanjun, Zhang Zhanpeng, Li Jiahe, Feng Zeyu, Zhang Chutian, Du Wenjie, Xu Lixin, Jiang Jun, Chen Xin, Zou Gang. (2023) Inverse design of chiral functional films by a robotic AI-guided system. Nature Communications, 14 (1): (1-13). [PMID:37794036] [10.1038/s41467-023-41951-x] |
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