3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate

C25H37NO7S — CID 2830877

IUPAC3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate
SMILESCCOC(C(=O)OCCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C24H34NO3.CH4O4S/c1-5-25(4,6-2)19-14-20-27-23(26)24(28-7-3,21-15-10-8-11-16-21)22-17-12-9-13-18-22;1-5-6(2,3)4/h8-13,15-18H,5-7,14,19-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDCNAHKQFUHDDKP-UHFFFAOYSA-M
MW495.64 g/mol
LogP3.48
Rot. Bonds12

About 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate

3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate (PubChem CID 2830877) has the molecular formula C25H37NO7S and a molecular weight of 495.64 g/mol. Its IUPAC name is 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate.

Molecular Properties

Compound Name3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate
PubChem CID2830877
Molecular FormulaC25H37NO7S
Molecular Weight495.64 g/mol
Exact Mass495.23
IUPAC Name3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate
SMILESCCOC(C(=O)OCCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C24H34NO3.CH4O4S/c1-5-25(4,6-2)19-14-20-27-23(26)24(28-7-3,21-15-10-8-11-16-21)22-17-12-9-13-18-22;1-5-6(2,3)4/h8-13,15-18H,5-7,14,19-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDCNAHKQFUHDDKP-UHFFFAOYSA-M
XLogP3.48
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate?
The IUPAC name of 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate (CID 2830877) is 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate.
What is the SMILES notation for 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate?
The canonical SMILES for 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate is CCOC(C(=O)OCCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-].
What is the InChIKey of 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate?
The InChIKey is DCNAHKQFUHDDKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34NO3.CH4O4S/c1-5-25(4,6-2)19-14-20-27-23(26)24(28-7-3,21-15-10-8-11-16-21)22-17-12-9-13-18-22;1-5-6(2,3)4/h8-13,15-18H,5-7,14,19-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate?
3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate has a molecular weight of 495.64 g/mol, XLogP of 3.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethyl-methylazanium;methyl sulfate is sourced from PubChem (CID 2830877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).