(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene

C18H20N2O — CID 10802716

IUPAC(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
SMILESC/C=C1/CN2CC[C@@]34C(=[N+]([O-])c5ccccc53)C[C@@H]1C[C@@H]24
InChIInChI=1S/C18H20N2O/c1-2-12-11-19-8-7-18-14-5-3-4-6-15(14)20(21)17(18)10-13(12)9-16(18)19/h2-6,13,16H,7-11H2,1H3/b12-2-/t13-,16+,18+/m0/s1
InChIKeyIYXAYLIEQLYNND-MUYMPNGXSA-N
MW280.37 g/mol
LogP2.96
Rot. Bonds

About (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene

(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene (PubChem CID 10802716) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene.

Molecular Properties

Compound Name(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
PubChem CID10802716
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
SMILESC/C=C1/CN2CC[C@@]34C(=[N+]([O-])c5ccccc53)C[C@@H]1C[C@@H]24
InChIInChI=1S/C18H20N2O/c1-2-12-11-19-8-7-18-14-5-3-4-6-15(14)20(21)17(18)10-13(12)9-16(18)19/h2-6,13,16H,7-11H2,1H3/b12-2-/t13-,16+,18+/m0/s1
InChIKeyIYXAYLIEQLYNND-MUYMPNGXSA-N
XLogP2.96
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene with MolForge

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Related Compounds

(1R,11S,17S)-12-ethylidene-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
CID 162891330
(12E)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde;hydrochloride
CID 163330077
2-[(1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-10-yl]acetaldehyde;methane
CID 162113647
methyl (1S,11R,17R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 162899060
(11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 44654933
(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde
CID 102382647
methyl 12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
CID 162956392
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
methyl (2R)-2-[(3R,7'R,8'aS)-6'-ethylidene-2-oxospiro[1H-indole-3,1'-2,3,5,7,8,8a-hexahydroindolizine]-7'-yl]-3-hydroxypropanoate
CID 163079715
(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 162861237
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The IUPAC name of (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene (CID 10802716) is (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene.
What is the SMILES notation for (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The canonical SMILES for (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene is C/C=C1/CN2CC[C@@]34C(=[N+]([O-])c5ccccc53)C[C@@H]1C[C@@H]24.
What is the InChIKey of (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
The InChIKey is IYXAYLIEQLYNND-MUYMPNGXSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-12-11-19-8-7-18-14-5-3-4-6-15(14)20(21)17(18)10-13(12)9-16(18)19/h2-6,13,16H,7-11H2,1H3/b12-2-/t13-,16+,18+/m0/s1.
What are the key properties of (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene?
(1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene has a molecular weight of 280.37 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12E,17R)-12-ethylidene-8-oxido-14-aza-8-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene is sourced from PubChem (CID 10802716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).