Structure Database (LMSD)

Common Name
Solacaproine
Systematic Name
N,N-bis[4-(dimethylamino)butyl]hexanamide
Synonyms
LM ID
LMFA08020203
Formula
C18H39N3O
Exact Mass
Calculate m/z
313.309312
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum betaceum (#45843)
Magnoliopsida (#3398)
Alkaloids of Cyphomandra betacea Sendt.,
J Chem Soc Perkin 1, 1972
Pubmed ID: 4672822

String Representations

InChiKey (Click to copy)
KKYYJGJYEAKUMS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3
SMILES (Click to copy)
C(CCCN(C)C)N(C(=O)CCCCC)CCCCN(C)C

Other Databases

HMDB ID
HMDB0034215
PubChem CID
423377

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 359.11
Topological Polar Surface Area 26.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.22
Molar Refractivity 98.26

Admin

Created at
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Updated at
15th Feb 2024