2-{Methyl[8-(3-octylthiiran-2-yl)octanoyl]amino}ethyl 8-(3-octylthiiran-2-yl)octanoate

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Basic information

CAS: 52899-81-7
Standard SMILES: CCCCCCCCC1SC1CCCCCCCC(=O)OCCN(C)C(=O)CCCCCCCC1SC1CCCCCCCC
InChIKey: RGOJTVCZEWUMKE-UHFFFAOYSA-N
Molecular formula: C39H73NO3S2
Average molar mass: 668.1 g/mol
Monoisotopic mass: 667.50318754

Names & identifiers

Preferred name: 2-{Methyl[8-(3-octylthiiran-2-yl)octanoyl]amino}ethyl 8-(3-octylthiiran-2-yl)octanoate
IUPAC: 2-[methyl-[8-(3-octylthiiran-2-yl)octanoyl]amino]ethyl 8-(3-octylthiiran-2-yl)octanoate

Names & synonyms

52899-81-72-{methyl[8-(3-octylthiiran-2-yl)octanoyl]amino}ethyl 8-(3-octylthiiran-2-yl)octanoateNSC154790DTXSID00302874NSC-1547902-[N-METHYL-8-(3-OCTYLTHIIRAN-2-YL)OCTANAMIDO]ETHYL 8-(3-OCTYLTHIIRAN-2-YL)OCTANOATE

Database identifiers

CAS: 52899-81-7
PubChem CID: 290675
DTXSID: DTXSID00302874

Properties

Computed structural properties

XLogP: 13.9
Topological polar surface area: 97.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 34
Heavy atoms: 45
Formal charge: 0
Complexity: 735

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Compound notes

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