Q105160242

[object Object]
Name(2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-3-hydroxy-1,2-dimethylpiperidin-1-ium-1-olate
WikidataQ105160242
Mol. formulaC17H29NO2
CAS registry number-
Mol. weight279.4183

Representations

Temporary LOTUS idLTS0123530
Name(2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-3-hydroxy-1,2-dimethylpiperidin-1-ium-1-olate
Canonical SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N+]1(C)[O-]
2D SMILESCCCCC=CC=CC=CC1CCC(O)C(C)[N+]1(C)[O-]
IUPAC name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-3-hydroxy-1,2-dimethylpiperidin-1-ium-1-olate
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+,18?/m0/s1
InChIKeyLZZRCKFXUQNNGN-HXHJOQRJSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Malvaceae  Microcos  Microcos paniculata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number49
Heavy atom number20
Bond count20
Number of carbons17
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.07
Alogp3.59
Alogp212.92
Apol 51.961
Bpol 33.981
EccentricConnectivityIndexDescriptor 434
FmfDescriptor 0.3
Fsp3 0.6471
FragmentComplexityDescriptor 2021.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1021
Xlogp 3.908
ZagrebIndex 92
TopoPSA 43.29