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

C28H49ClN2O4 — CID 164611773

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

3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (PubChem CID 164611773) has the molecular formula C28H49ClN2O4 and a molecular weight of 513.16 g/mol. Its IUPAC name is 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

Molecular Properties

• Compound Name: 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
• PubChem CID: 164611773
• Molecular Formula: C28H49ClN2O4
• Molecular Weight: 513.16 g/mol
• Exact Mass: 512.34
• IUPAC Name: 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
• SMILES: CCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-]
• InChI: InChI=1S/C28H49N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-17-26(31)32-19-16-18-30(5,6)21-24-20-29-23(2)27-25(24)22-33-28(3,4)34-27;/h20H,7-19,21-22H2,1-6H3;1H/q+1;/p-1
• InChIKey: UTLXHWBEPCAAGM-UHFFFAOYSA-M
• XLogP: 3.47
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.16
LogP ≤ 5	3.47
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 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?

The IUPAC name of 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (CID 164611773) is 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

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

The canonical SMILES for 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is CCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-].

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

The InChIKey is UTLXHWBEPCAAGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H49N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-17-26(31)32-19-16-18-30(5,6)21-24-20-29-23(2)27-25(24)22-33-28(3,4)34-27;/h20H,7-19,21-22H2,1-6H3;1H/q+1;/p-1.

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

3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride has a molecular weight of 513.16 g/mol, XLogP of 3.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is sourced from PubChem (CID 164611773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).