1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate

C10H22N2O4 — CID 68646435

IUPAC1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
SMILESCC[N+]1(COC(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H22NO.NO3/c1-4-11(7-5-6-8-11)9-12-10(2)3;2-1(3)4/h10H,4-9H2,1-3H3;/q+1;-1
InChIKeyXNJMZIXFVNLTJF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.76
Rot. Bonds4

About 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate

1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646435) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646435
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
SMILESCC[N+]1(COC(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H22NO.NO3/c1-4-11(7-5-6-8-11)9-12-10(2)3;2-1(3)4/h10H,4-9H2,1-3H3;/q+1;-1
InChIKeyXNJMZIXFVNLTJF-UHFFFAOYSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate (CID 68646435) is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate is CC[N+]1(COC(C)C)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is XNJMZIXFVNLTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO.NO3/c1-4-11(7-5-6-8-11)9-12-10(2)3;2-1(3)4/h10H,4-9H2,1-3H3;/q+1;-1.
What are the key properties of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate?
1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 234.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).