1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate

C11H24N2O4 — CID 68646284

IUPAC1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCOC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C11H24NO.NO3/c1-4-9-13-10-12(11(2)3)7-5-6-8-12;2-1(3)4/h11H,4-10H2,1-3H3;/q+1;-1
InChIKeyKKAPUPPCAYMFAM-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.15
Rot. Bonds5

About 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate

1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646284) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646284
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCOC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C11H24NO.NO3/c1-4-9-13-10-12(11(2)3)7-5-6-8-12;2-1(3)4/h11H,4-10H2,1-3H3;/q+1;-1
InChIKeyKKAPUPPCAYMFAM-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate (CID 68646284) is 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate is CCCOC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is KKAPUPPCAYMFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO.NO3/c1-4-9-13-10-12(11(2)3)7-5-6-8-12;2-1(3)4/h11H,4-10H2,1-3H3;/q+1;-1.
What are the key properties of 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 248.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).