7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone

C16H23N4O4+ — CID 123309118

IUPAC7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
SMILESCC1C=[N+]2CCCN3CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O
InChIInChI=1S/C16H23N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9,11-12H,3-8,10H2,1-2H3/q+1
InChIKeyKODXHOLPIAMKBS-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.36
Rot. Bonds

About 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone

7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone (PubChem CID 123309118) has the molecular formula C16H23N4O4+ and a molecular weight of 335.38 g/mol. Its IUPAC name is 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone.

Molecular Properties

Compound Name7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
PubChem CID123309118
Molecular FormulaC16H23N4O4+
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
SMILESCC1C=[N+]2CCCN3CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O
InChIInChI=1S/C16H23N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9,11-12H,3-8,10H2,1-2H3/q+1
InChIKeyKODXHOLPIAMKBS-UHFFFAOYSA-N
XLogP0.36
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone?
The IUPAC name of 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone (CID 123309118) is 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone.
What is the SMILES notation for 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone?
The canonical SMILES for 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone is CC1C=[N+]2CCCN3CC(C)C(=O)N(CCCN(C1=O)C2=O)C3=O.
What is the InChIKey of 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone?
The InChIKey is KODXHOLPIAMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O4/c1-11-9-17-5-3-6-18-10-12(2)14(22)20(16(18)24)8-4-7-19(13(11)21)15(17)23/h9,11-12H,3-8,10H2,1-2H3/q+1.
What are the key properties of 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone?
7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone has a molecular weight of 335.38 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone is sourced from PubChem (CID 123309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).