3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione

C18H20N3O2+ — CID 12063766

IUPAC3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
SMILESCN1C(=O)c2cccc3c4c(cc(c23)C1=O)C[N+](C)(C)CN4C
InChIInChI=1S/C18H20N3O2/c1-19-10-21(3,4)9-11-8-14-15-12(16(11)19)6-5-7-13(15)17(22)20(2)18(14)23/h5-8H,9-10H2,1-4H3/q+1
InChIKeyONYRPNJXZYYBRU-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.05
Rot. Bonds

About 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione

3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione (PubChem CID 12063766) has the molecular formula C18H20N3O2+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione.

Molecular Properties

Compound Name3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
PubChem CID12063766
Molecular FormulaC18H20N3O2+
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
SMILESCN1C(=O)c2cccc3c4c(cc(c23)C1=O)C[N+](C)(C)CN4C
InChIInChI=1S/C18H20N3O2/c1-19-10-21(3,4)9-11-8-14-15-12(16(11)19)6-5-7-13(15)17(22)20(2)18(14)23/h5-8H,9-10H2,1-4H3/q+1
InChIKeyONYRPNJXZYYBRU-UHFFFAOYSA-N
XLogP2.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The IUPAC name of 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione (CID 12063766) is 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione.
What is the SMILES notation for 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The canonical SMILES for 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione is CN1C(=O)c2cccc3c4c(cc(c23)C1=O)C[N+](C)(C)CN4C.
What is the InChIKey of 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
The InChIKey is ONYRPNJXZYYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O2/c1-19-10-21(3,4)9-11-8-14-15-12(16(11)19)6-5-7-13(15)17(22)20(2)18(14)23/h5-8H,9-10H2,1-4H3/q+1.
What are the key properties of 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione?
3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione has a molecular weight of 310.38 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione is sourced from PubChem (CID 12063766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).