6-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 5-oxo-2,4,8-trimethyl-, (1-methylethylidene)di-4,1-phenylene ester
Basic information
- CAS
79006-76-1- Standard SMILES
CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC)cc2)cc1- InChIKey
JJMZASHUNYULKS-LVXWCJCWSA-N- Molecular formula
- C29H38N6O8S4
- Average molar mass
- 726.9 g/mol
- Monoisotopic mass
- 726.16339689
Names & identifiers
- Preferred name
- 6-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 5-oxo-2,4,8-trimethyl-, (1-methylethylidene)di-4,1-phenylene ester
- IUPAC
- methyl (1E)-N-[methyl-[methyl-[4-[2-[4-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]propan-2-yl]phenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
Names & synonyms
79006-76-16-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 5-oxo-2,4,8-trimethyl-, (1-methylethylidene)di-4,1-phenylene esterRefChem:309238
Database identifiers
- CAS
79006-76-1- PubChem CID
- 9588367
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 244 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 16
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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