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7-[3-(dicetylamino)-2-hydroxy-propyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SpectraBase Compound ID 1ZN525i5Bpp
InChI InChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47(36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-44(51)42-48-37-31-45-33-39-49(43-50)40-34-46-32-38-48/h43-46,51H,3-42H2,1-2H3
InChIKey JWVXCQMJVJMRNM-UHFFFAOYSA-N
Mol Weight 722.2 g/mol
Molecular Formula C44H91N5O2
Exact Mass 721.717277 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2cCr2LUFl2
Name 7-[3-(dicetylamino)-2-hydroxy-propyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
Alternate Name(s) 7-[3-(dihexadecylamino)-2-hydroxy-propyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carboxaldehyde 7-[3-(dihexadecylamino)-2-oxidanyl-propyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
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Formula C44H91N5O2
InChI InChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47(36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-44(51)42-48-37-31-45-33-39-49(43-50)40-34-46-32-38-48/h43-46,51H,3-42H2,1-2H3
InChIKey JWVXCQMJVJMRNM-UHFFFAOYSA-N
Molecular Weight 722.245 g/mol
SMILES N1CCN(CC(CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)O)CCNCCN(C=O)CC1
SPLASH splash10-0fb9-0095400000-bdd24fd6624e855b6793
Source of Spectrum K-2001-932-5
Wiley ID 1580371