1. Primary Information
| English name: | 1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(Methylene)]bis[4,8,11-tris[(4-Methylphenyl)sulfon yl]- |
| CAS No.: | 110078-47-2 |
| Molecular formula: | C70H90N8O12S6 |
| Molecular weight: | 1427.9 g/mol |
| SMILES: | CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 240 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
4.2 InChI
InChI=1S/C70H90N8O12S6/c1-57-11-27-65(28-12-57)91(79,80)73-43-9-45-77(95(87,88)69-35-19-61(5)20-36-69)53-51-75(93(83,84)67-31-15-59(3)16-32-67)41-7-39-71(47-49-73)55-63-23-25-64(26-24-63)56-72-40-8-42-76(94(85,86)68-33-17-60(4)18-34-68)52-54-78(96(89,90)70-37-21-62(6)22-38-70)46-10-44-74(50-48-72)92(81,82)66-29-13-58(2)14-30-66/h11-38H,7-10,39-56H2,1-6H3
4.3 InChIKey
DSYDEHAVVVQGIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C
4.5 Isomeric SMILES
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