(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium

C22H29N2O2+ — CID 3152525

IUPAC(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium
SMILESCc1ccc(C[N+](C)(C)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1
InChIInChI=1S/C22H29N2O2/c1-14-5-6-18(15(2)11-14)13-24(3,4)10-9-23-21(25)19-16-7-8-17(12-16)20(19)22(23)26/h5-8,11,16-17,19-20H,9-10,12-13H2,1-4H3/q+1
InChIKeyLUQPFONOBDQFCQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.69
Rot. Bonds5

About (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium

(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium (PubChem CID 3152525) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium
PubChem CID3152525
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium
SMILESCc1ccc(C[N+](C)(C)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1
InChIInChI=1S/C22H29N2O2/c1-14-5-6-18(15(2)11-14)13-24(3,4)10-9-23-21(25)19-16-7-8-17(12-16)20(19)22(23)26/h5-8,11,16-17,19-20H,9-10,12-13H2,1-4H3/q+1
InChIKeyLUQPFONOBDQFCQ-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium?
The IUPAC name of (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium (CID 3152525) is (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium.
What is the SMILES notation for (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium?
The canonical SMILES for (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium is Cc1ccc(C[N+](C)(C)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium?
The InChIKey is LUQPFONOBDQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O2/c1-14-5-6-18(15(2)11-14)13-24(3,4)10-9-23-21(25)19-16-7-8-17(12-16)20(19)22(23)26/h5-8,11,16-17,19-20H,9-10,12-13H2,1-4H3/q+1.
What are the key properties of (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium?
(2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium has a molecular weight of 353.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 3152525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).