(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

C19H32NO7P — CID 23265513

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESCC1(C)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc2ccccc2)O1
InChIInChI=1S/C19H32NO7P/c1-19(2)24-13-18(27-19)15-26-28(21,22)25-14-17(11-20(3,4)5)23-12-16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3
InChIKeyZJVCCHVAYQXAKM-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.93
Rot. Bonds11

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (PubChem CID 23265513) has the molecular formula C19H32NO7P and a molecular weight of 417.44 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
PubChem CID23265513
Molecular FormulaC19H32NO7P
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESCC1(C)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc2ccccc2)O1
InChIInChI=1S/C19H32NO7P/c1-19(2)24-13-18(27-19)15-26-28(21,22)25-14-17(11-20(3,4)5)23-12-16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3
InChIKeyZJVCCHVAYQXAKM-UHFFFAOYSA-N
XLogP1.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (CID 23265513) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is CC1(C)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc2ccccc2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The InChIKey is ZJVCCHVAYQXAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO7P/c1-19(2)24-13-18(27-19)15-26-28(21,22)25-14-17(11-20(3,4)5)23-12-16-9-7-6-8-10-16/h6-10,17-18H,11-15H2,1-5H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate has a molecular weight of 417.44 g/mol, XLogP of 1.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is sourced from PubChem (CID 23265513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).