1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate

C11H24N2O4 — CID 68646601

IUPAC1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCC[N+]1(COCC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C11H24NO.NO3/c1-3-5-8-12(11-13-4-2)9-6-7-10-12;2-1(3)4/h3-11H2,1-2H3;/q+1;-1
InChIKeyDSWHQTLVZWTDMR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.15
Rot. Bonds6

About 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate

1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646601) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646601
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCC[N+]1(COCC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C11H24NO.NO3/c1-3-5-8-12(11-13-4-2)9-6-7-10-12;2-1(3)4/h3-11H2,1-2H3;/q+1;-1
InChIKeyDSWHQTLVZWTDMR-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate (CID 68646601) is 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate is CCCC[N+]1(COCC)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is DSWHQTLVZWTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO.NO3/c1-3-5-8-12(11-13-4-2)9-6-7-10-12;2-1(3)4/h3-11H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate?
1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 248.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).