(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium

C26H30NO3+ — CID 10962489

IUPAC(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium
SMILESC[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H30NO3/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3/q+1
InChIKeyGTHCXFVEFGHMCA-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.46
Rot. Bonds8

About (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium

(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium (PubChem CID 10962489) has the molecular formula C26H30NO3+ and a molecular weight of 404.53 g/mol. Its IUPAC name is (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium
PubChem CID10962489
Molecular FormulaC26H30NO3+
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Name(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium
SMILESC[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H30NO3/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3/q+1
InChIKeyGTHCXFVEFGHMCA-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium?
The IUPAC name of (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium (CID 10962489) is (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium?
The canonical SMILES for (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium is C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium?
The InChIKey is GTHCXFVEFGHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO3/c1-27(2,18-19-28-24-16-10-5-11-17-24)20-25-21-29-26(30-25,22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3/q+1.
What are the key properties of (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium?
(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium has a molecular weight of 404.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diphenyl-1,3-dioxolan-4-yl)methyl-dimethyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 10962489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).