dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium

C36H65N2O4+ — CID 164617707

About dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium

dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium (PubChem CID 164617707) has the molecular formula C36H65N2O4+ and a molecular weight of 589.93 g/mol. Its IUPAC name is dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium.

Molecular Properties

• Compound Name: dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
• PubChem CID: 164617707
• Molecular Formula: C36H65N2O4+
• Molecular Weight: 589.93 g/mol
• Exact Mass: 589.49
• IUPAC Name: dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
• SMILES: CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCCCCCCC)O2
• InChI: InChI=1S/C36H65N2O4/c1-6-8-10-12-14-15-16-17-18-19-21-24-34(39)40-27-23-26-38(4,5)29-32-28-37-31(3)36-33(32)30-41-35(42-36)25-22-20-13-11-9-7-2/h28,35H,6-27,29-30H2,1-5H3/q+1
• InChIKey: OKAWSTLYRIVMTR-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.93
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium?

The IUPAC name of dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium (CID 164617707) is dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium.

What is the SMILES notation for dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium?

The canonical SMILES for dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCCCCCCC)O2.

What is the InChIKey of dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium?

The InChIKey is OKAWSTLYRIVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N2O4/c1-6-8-10-12-14-15-16-17-18-19-21-24-34(39)40-27-23-26-38(4,5)29-32-28-37-31(3)36-33(32)30-41-35(42-36)25-22-20-13-11-9-7-2/h28,35H,6-27,29-30H2,1-5H3/q+1.

What are the key properties of dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium?

dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium has a molecular weight of 589.93 g/mol, XLogP of 9.59, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(8-methyl-2-octyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 164617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).