5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione

C13H20NO4+ — CID 89379716

IUPAC5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione
SMILESC[N+]1(C)CCCOC(=O)C=C=CC(=O)OCCC1
InChIInChI=1S/C13H20NO4/c1-14(2)8-4-10-17-12(15)6-3-7-13(16)18-11-5-9-14/h6-7H,4-5,8-11H2,1-2H3/q+1
InChIKeyNVCHLFMMHVHXTB-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.65
Rot. Bonds

About 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione

5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione (PubChem CID 89379716) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione.

Molecular Properties

Compound Name5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione
PubChem CID89379716
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione
SMILESC[N+]1(C)CCCOC(=O)C=C=CC(=O)OCCC1
InChIInChI=1S/C13H20NO4/c1-14(2)8-4-10-17-12(15)6-3-7-13(16)18-11-5-9-14/h6-7H,4-5,8-11H2,1-2H3/q+1
InChIKeyNVCHLFMMHVHXTB-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione?
The IUPAC name of 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione (CID 89379716) is 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione.
What is the SMILES notation for 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione?
The canonical SMILES for 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione is C[N+]1(C)CCCOC(=O)C=C=CC(=O)OCCC1.
What is the InChIKey of 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione?
The InChIKey is NVCHLFMMHVHXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4/c1-14(2)8-4-10-17-12(15)6-3-7-13(16)18-11-5-9-14/h6-7H,4-5,8-11H2,1-2H3/q+1.
What are the key properties of 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione?
5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione has a molecular weight of 254.31 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione is sourced from PubChem (CID 89379716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).