methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate

C20H22N2O3 — CID 177400110

IUPACmethyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate
SMILESC/C=C1\C[N+]2([O-])CCC34C(=C2CC1C3C(=O)OC)N=C1C=CC=CC14
InChIInChI=1S/C20H22N2O3/c1-3-12-11-22(24)9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)25-2/h3-7,13-14,17H,8-11H2,1-2H3/b12-3+
InChIKeyCOUJWKCJIAEHCD-KGVSQERTSA-N
MW338.41 g/mol
LogP2.87
Rot. Bonds1

About methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate

methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate (PubChem CID 177400110) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate
PubChem CID177400110
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate
SMILESC/C=C1\C[N+]2([O-])CCC34C(=C2CC1C3C(=O)OC)N=C1C=CC=CC14
InChIInChI=1S/C20H22N2O3/c1-3-12-11-22(24)9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)25-2/h3-7,13-14,17H,8-11H2,1-2H3/b12-3+
InChIKeyCOUJWKCJIAEHCD-KGVSQERTSA-N
XLogP2.87
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate?
The IUPAC name of methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate (CID 177400110) is methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate.
What is the SMILES notation for methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate?
The canonical SMILES for methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate is C/C=C1\C[N+]2([O-])CCC34C(=C2CC1C3C(=O)OC)N=C1C=CC=CC14.
What is the InChIKey of methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate?
The InChIKey is COUJWKCJIAEHCD-KGVSQERTSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-12-11-22(24)9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)25-2/h3-7,13-14,17H,8-11H2,1-2H3/b12-3+.
What are the key properties of methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate?
methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate is sourced from PubChem (CID 177400110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).