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

C10H22N2O4 — CID 68646412

IUPAC1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCC[N+]1(COC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H22NO.NO3/c1-3-4-7-11(10-12-2)8-5-6-9-11;2-1(3)4/h3-10H2,1-2H3;/q+1;-1
InChIKeyCYWFPXVWSGMDSE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.76
Rot. Bonds5

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

1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646412) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646412
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCC[N+]1(COC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C10H22NO.NO3/c1-3-4-7-11(10-12-2)8-5-6-9-11;2-1(3)4/h3-10H2,1-2H3;/q+1;-1
InChIKeyCYWFPXVWSGMDSE-UHFFFAOYSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-butyl-1-(methoxymethyl)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-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate (CID 68646412) is 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate is CCCC[N+]1(COC)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is CYWFPXVWSGMDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO.NO3/c1-3-4-7-11(10-12-2)8-5-6-9-11;2-1(3)4/h3-10H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 234.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).