9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

C16H12N3O+ — CID 162265821

IUPAC9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
SMILESCn1c2ccccc2c2c1oc1[n+]2Cc2cccnc2-1
InChIInChI=1S/C16H12N3O/c1-18-12-7-3-2-6-11(12)14-16(18)20-15-13-10(9-19(14)15)5-4-8-17-13/h2-8H,9H2,1H3/q+1
InChIKeyBEMSEZPVBMCLDV-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.64
Rot. Bonds

About 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (PubChem CID 162265821) has the molecular formula C16H12N3O+ and a molecular weight of 262.29 g/mol. Its IUPAC name is 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.

Molecular Properties

Compound Name9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
PubChem CID162265821
Molecular FormulaC16H12N3O+
Molecular Weight262.29 g/mol
Exact Mass262.10
IUPAC Name9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
SMILESCn1c2ccccc2c2c1oc1[n+]2Cc2cccnc2-1
InChIInChI=1S/C16H12N3O/c1-18-12-7-3-2-6-11(12)14-16(18)20-15-13-10(9-19(14)15)5-4-8-17-13/h2-8H,9H2,1H3/q+1
InChIKeyBEMSEZPVBMCLDV-UHFFFAOYSA-N
XLogP2.64
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene with MolForge

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Related Compounds

9-(trideuteriomethyl)-11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 158613659
9-(trideuteriomethyl)-11-oxa-4,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159350973
11-methyl-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158850078
3,11-bis(trideuteriomethyl)-3,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585245
9,11-dioxa-5,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 161158870
9-phenyl-11-oxa-9,16-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 161296210
11-(trideuteriomethyl)-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585243
3-methyl-11-oxa-3,8-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158764560
11-(trideuteriomethyl)-8,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 158630013
3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585246
9-(trideuteriomethyl)-11-oxa-4,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 162078326
11-methyl-3-thia-5,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 160958871

Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The IUPAC name of 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (CID 162265821) is 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.
What is the SMILES notation for 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The canonical SMILES for 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is Cn1c2ccccc2c2c1oc1[n+]2Cc2cccnc2-1.
What is the InChIKey of 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The InChIKey is BEMSEZPVBMCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3O/c1-18-12-7-3-2-6-11(12)14-16(18)20-15-13-10(9-19(14)15)5-4-8-17-13/h2-8H,9H2,1H3/q+1.
What are the key properties of 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene has a molecular weight of 262.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is sourced from PubChem (CID 162265821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).