2-[8-(3-Octylthiiran-2-yl)octanoylamino]ethyl 8-(3-octylthiiran-2-yl)octanoate

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Basic information

CAS: 52899-82-8
Standard SMILES: CCCCCCCCC1SC1CCCCCCCC(=O)NCCOC(=O)CCCCCCCC1SC1CCCCCCCC
InChIKey: KYSBYQHKFUGSBM-UHFFFAOYSA-N
Molecular formula: C38H71NO3S2
Average molar mass: 654.1 g/mol
Monoisotopic mass: 653.48753747

Names & identifiers

Preferred name: 2-[8-(3-Octylthiiran-2-yl)octanoylamino]ethyl 8-(3-octylthiiran-2-yl)octanoate
IUPAC: 2-[8-(3-octylthiiran-2-yl)octanoylamino]ethyl 8-(3-octylthiiran-2-yl)octanoate

Names & synonyms

52899-82-82-[8-(3-octylthiiran-2-yl)octanoylamino]ethyl 8-(3-octylthiiran-2-yl)octanoateNSC154709DTXSID30302862NSC-1547092-[8-(3-OCTYLTHIIRAN-2-YL)OCTANAMIDO]ETHYL 8-(3-OCTYLTHIIRAN-2-YL)OCTANOATE

Database identifiers

CAS: 52899-82-8
PubChem CID: 290628
DTXSID: DTXSID30302862

Properties

Computed structural properties

XLogP: 13.7
Topological polar surface area: 106 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 34
Heavy atoms: 44
Formal charge: 0
Complexity: 706

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Compound notes

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