Q83014664

[object Object]
Name4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-9-ylium
WikidataQ83014664
Mol. formula[C18H18NO3]+
CAS registry number-
Mol. weight296.3411

Representations

Temporary LOTUS idLTS0177138
Name4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-9-ylium
Canonical SMILESCOc1cc2c3c(c1)c1cc(OC)c(OC)cc1c[n+]3CC2
2D SMILESCOc1cc2c3c(c1)c1cc(OC)c(OC)cc1c[n+]3CC2
IUPAC name4,5,14-trimethoxy-9λ⁵-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-9-ylium
InChIInChI=1S/C18H18NO3/c1-20-13-6-11-4-5-19-10-12-7-16(21-2)17(22-3)9-14(12)15(8-13)18(11)19/h6-10H,4-5H2,1-3H3/q+1
InChIKeyZHPPJUUSHATRPV-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)cn3c4c2cccc4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Narcissus  Narcissus tortuosus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Narcissus  Narcissus pseudonarcissus 
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Seseli  Seseli tortuosum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Narcissus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number40
Heavy atom number22
Bond count25
Number of carbons18
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1
Alogp1.77
Alogp23.14
Apol 47.1883
Bpol 27.4057
EccentricConnectivityIndexDescriptor 371
FmfDescriptor 0.7273
Fsp3 0.2778
FragmentComplexityDescriptor 1387.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber939
Xlogp 4.185
ZagrebIndex 124
TopoPSA 31.57