(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium

C17H36NO3+ — CID 123415743

IUPAC(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium
SMILESCCOC(=O)C[N+](C)(C)CCC(C)(C)CCC(C)(C)OC
InChIInChI=1S/C17H36NO3/c1-9-21-15(19)14-18(6,7)13-12-16(2,3)10-11-17(4,5)20-8/h9-14H2,1-8H3/q+1
InChIKeyYPGBYSGVRKUCTF-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.25
Rot. Bonds10

About (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium

(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium (PubChem CID 123415743) has the molecular formula C17H36NO3+ and a molecular weight of 302.48 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium
PubChem CID123415743
Molecular FormulaC17H36NO3+
Molecular Weight302.48 g/mol
Exact Mass302.27
IUPAC Name(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium
SMILESCCOC(=O)C[N+](C)(C)CCC(C)(C)CCC(C)(C)OC
InChIInChI=1S/C17H36NO3/c1-9-21-15(19)14-18(6,7)13-12-16(2,3)10-11-17(4,5)20-8/h9-14H2,1-8H3/q+1
InChIKeyYPGBYSGVRKUCTF-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.25
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-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium?
The IUPAC name of (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium (CID 123415743) is (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium is CCOC(=O)C[N+](C)(C)CCC(C)(C)CCC(C)(C)OC.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium?
The InChIKey is YPGBYSGVRKUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36NO3/c1-9-21-15(19)14-18(6,7)13-12-16(2,3)10-11-17(4,5)20-8/h9-14H2,1-8H3/q+1.
What are the key properties of (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium?
(2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium has a molecular weight of 302.48 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-(6-methoxy-3,3,6-trimethylheptyl)-dimethylazanium is sourced from PubChem (CID 123415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).