Q105190260

[object Object]
Name(1r,16e)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraen-14-ium-14-olate
WikidataQ105190260
Mol. formulaC19H22N2O
CAS registry number-
Mol. weight294.3915

Representations

Temporary LOTUS idLTS0236298
Name(1r,16e)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraen-14-ium-14-olate
Canonical SMILESC=C1c2[nH]c3ccccc3c2CC[N+]2([O-])CC[C@@H]1/C(=C\C)C2
2D SMILESC=C1c2[nH]c3ccccc3c2CC[N+]2([O-])CCC1C(=CC)C2
IUPAC name(1R,16E)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.0³,¹¹.0⁵,¹⁰]octadeca-3(11),5,7,9-tetraen-14-ium-14-olate
InChIInChI=1S/C19H22N2O/c1-3-14-12-21(22)10-8-15(14)13(2)19-17(9-11-21)16-6-4-5-7-18(16)20-19/h3-7,15,20H,2,8-12H2,1H3/b14-3-/t15-,21?/m0/s1
InChIKeyOEGNFINLTMAJKI-RYJSLZHYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)[nH]c3c2CCN4CCC(C3)CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia arborea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number44
Heavy atom number22
Bond count25
Number of carbons19
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.06
Alogp3.88
Alogp215.06
Apol 51.1114
Bpol 26.9886
EccentricConnectivityIndexDescriptor 346
FmfDescriptor 0.8182
Fsp3 0.3684
FragmentComplexityDescriptor 1747.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber894
Xlogp 2.55
ZagrebIndex 126
TopoPSA 38.85