3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one

C21H23N2O+ — CID 88723527

IUPAC3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one
SMILESCC1C[N+]23C=C4CCC=CC4=CC4=C2C(=CC(=O)C3CN1)C=CC4
InChIInChI=1S/C21H23N2O/c1-14-12-23-13-18-6-3-2-5-15(18)9-16-7-4-8-17(21(16)23)10-20(24)19(23)11-22-14/h2,4-5,8-10,13-14,19,22H,3,6-7,11-12H2,1H3/q+1
InChIKeyUNMXAABKHLMEQD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.06
Rot. Bonds

About 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one

3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one (PubChem CID 88723527) has the molecular formula C21H23N2O+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one.

Molecular Properties

Compound Name3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one
PubChem CID88723527
Molecular FormulaC21H23N2O+
Molecular Weight319.43 g/mol
Exact Mass319.18
IUPAC Name3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one
SMILESCC1C[N+]23C=C4CCC=CC4=CC4=C2C(=CC(=O)C3CN1)C=CC4
InChIInChI=1S/C21H23N2O/c1-14-12-23-13-18-6-3-2-5-15(18)9-16-7-4-8-17(21(16)23)10-20(24)19(23)11-22-14/h2,4-5,8-10,13-14,19,22H,3,6-7,11-12H2,1H3/q+1
InChIKeyUNMXAABKHLMEQD-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-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 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one?
The IUPAC name of 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one (CID 88723527) is 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one.
What is the SMILES notation for 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one?
The canonical SMILES for 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one is CC1C[N+]23C=C4CCC=CC4=CC4=C2C(=CC(=O)C3CN1)C=CC4.
What is the InChIKey of 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one?
The InChIKey is UNMXAABKHLMEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O/c1-14-12-23-13-18-6-3-2-5-15(18)9-16-7-4-8-17(21(16)23)10-20(24)19(23)11-22-14/h2,4-5,8-10,13-14,19,22H,3,6-7,11-12H2,1H3/q+1.
What are the key properties of 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one?
3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one has a molecular weight of 319.43 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-aza-1-azoniapentacyclo[11.8.1.01,6.09,22.015,20]docosa-8,10,13(22),14,16,20-hexaen-7-one is sourced from PubChem (CID 88723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).