benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium

C16H22NO5+ — CID 140942794

IUPACbenzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
SMILESCC1(C(=O)OC[N+](C)(C)Cc2ccccc2)COC(=O)OC1
InChIInChI=1S/C16H22NO5/c1-16(10-20-15(19)21-11-16)14(18)22-12-17(2,3)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3/q+1
InChIKeyPCYBZJXPXGZYBO-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.94
Rot. Bonds5

About benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium

benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium (PubChem CID 140942794) has the molecular formula C16H22NO5+ and a molecular weight of 308.35 g/mol. Its IUPAC name is benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
PubChem CID140942794
Molecular FormulaC16H22NO5+
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Namebenzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
SMILESCC1(C(=O)OC[N+](C)(C)Cc2ccccc2)COC(=O)OC1
InChIInChI=1S/C16H22NO5/c1-16(10-20-15(19)21-11-16)14(18)22-12-17(2,3)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3/q+1
InChIKeyPCYBZJXPXGZYBO-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium?
The IUPAC name of benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium (CID 140942794) is benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium?
The canonical SMILES for benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium is CC1(C(=O)OC[N+](C)(C)Cc2ccccc2)COC(=O)OC1.
What is the InChIKey of benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium?
The InChIKey is PCYBZJXPXGZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO5/c1-16(10-20-15(19)21-11-16)14(18)22-12-17(2,3)9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3/q+1.
What are the key properties of benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium?
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium has a molecular weight of 308.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium is sourced from PubChem (CID 140942794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).