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

C30H53ClN2O4 — CID 164626112

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

dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (PubChem CID 164626112) has the molecular formula C30H53ClN2O4 and a molecular weight of 541.22 g/mol. Its IUPAC name is dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

Molecular Properties

• Compound Name: dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
• PubChem CID: 164626112
• Molecular Formula: C30H53ClN2O4
• Molecular Weight: 541.22 g/mol
• Exact Mass: 540.37
• IUPAC Name: dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
• SMILES: CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-]
• InChI: InChI=1S/C30H53N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-19-28(33)34-21-18-20-32(5,6)23-26-22-31-25(2)29-27(26)24-35-30(3,4)36-29;/h22H,7-21,23-24H2,1-6H3;1H/q+1;/p-1
• InChIKey: ZRWXVKNFYHMMNU-UHFFFAOYSA-M
• XLogP: 4.25
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.22
LogP ≤ 5	4.25
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-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride?

The IUPAC name of dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride (CID 164626112) is dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride.

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

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

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

The InChIKey is ZRWXVKNFYHMMNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H53N2O4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-19-28(33)34-21-18-20-32(5,6)23-26-22-31-25(2)29-27(26)24-35-30(3,4)36-29;/h22H,7-21,23-24H2,1-6H3;1H/q+1;/p-1.

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

dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride has a molecular weight of 541.22 g/mol, XLogP of 4.25, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride is sourced from PubChem (CID 164626112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).