1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one

C17H13N2O+ — CID 46228996

IUPAC1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one
SMILESO=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14
InChIInChI=1S/C17H13N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-7,9-10H,3-4,8H2/q+1
InChIKeyVRDYBHWUDGWCFW-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.28
Rot. Bonds

About 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one

1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one (PubChem CID 46228996) has the molecular formula C17H13N2O+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one.

Molecular Properties

Compound Name1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one
PubChem CID46228996
Molecular FormulaC17H13N2O+
Molecular Weight261.30 g/mol
Exact Mass261.10
IUPAC Name1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one
SMILESO=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14
InChIInChI=1S/C17H13N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-7,9-10H,3-4,8H2/q+1
InChIKeyVRDYBHWUDGWCFW-UHFFFAOYSA-N
XLogP2.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one?
The IUPAC name of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one (CID 46228996) is 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one.
What is the SMILES notation for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one?
The canonical SMILES for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one is O=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14.
What is the InChIKey of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one?
The InChIKey is VRDYBHWUDGWCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-7,9-10H,3-4,8H2/q+1.
What are the key properties of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one?
1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one has a molecular weight of 261.30 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one is sourced from PubChem (CID 46228996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).