(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium

C18H26NO2+ — CID 12005164

IUPAC(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium
SMILESCCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC
InChIInChI=1S/C18H26NO2/c1-4-13-19(14-5-2,16-18(20)21-3)15-9-12-17-10-7-6-8-11-17/h6-8,10-11H,4-5,13-16H2,1-3H3/q+1
InChIKeyFPUKMOOZLRJXRT-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.85
Rot. Bonds7

About (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium

(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium (PubChem CID 12005164) has the molecular formula C18H26NO2+ and a molecular weight of 288.41 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium
PubChem CID12005164
Molecular FormulaC18H26NO2+
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium
SMILESCCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC
InChIInChI=1S/C18H26NO2/c1-4-13-19(14-5-2,16-18(20)21-3)15-9-12-17-10-7-6-8-11-17/h6-8,10-11H,4-5,13-16H2,1-3H3/q+1
InChIKeyFPUKMOOZLRJXRT-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium?
The IUPAC name of (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium (CID 12005164) is (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium?
The canonical SMILES for (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium is CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC.
What is the InChIKey of (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium?
The InChIKey is FPUKMOOZLRJXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO2/c1-4-13-19(14-5-2,16-18(20)21-3)15-9-12-17-10-7-6-8-11-17/h6-8,10-11H,4-5,13-16H2,1-3H3/q+1.
What are the key properties of (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium?
(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium has a molecular weight of 288.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynyl)-dipropylazanium is sourced from PubChem (CID 12005164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).