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

C33H59N2O4+ — CID 164617141

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

dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium (PubChem CID 164617141) has the molecular formula C33H59N2O4+ and a molecular weight of 547.85 g/mol. Its IUPAC name is dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium.

Molecular Properties

• Compound Name: dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
• PubChem CID: 164617141
• Molecular Formula: C33H59N2O4+
• Molecular Weight: 547.85 g/mol
• Exact Mass: 547.45
• IUPAC Name: dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
• SMILES: CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCCCC)O2
• InChI: InChI=1S/C33H59N2O4/c1-6-8-10-11-12-13-14-15-16-17-19-21-31(36)37-24-20-23-35(4,5)26-29-25-34-28(3)33-30(29)27-38-32(39-33)22-18-9-7-2/h25,32H,6-24,26-27H2,1-5H3/q+1
• InChIKey: AINKXGDEQYXENS-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.85
LogP ≤ 5	8.42
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-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium?

The IUPAC name of dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium (CID 164617141) is dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium.

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

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

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

The InChIKey is AINKXGDEQYXENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N2O4/c1-6-8-10-11-12-13-14-15-16-17-19-21-31(36)37-24-20-23-35(4,5)26-29-25-34-28(3)33-30(29)27-38-32(39-33)22-18-9-7-2/h25,32H,6-24,26-27H2,1-5H3/q+1.

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

dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium has a molecular weight of 547.85 g/mol, XLogP of 8.42, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 164617141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).