1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate

C12H26N2O4 — CID 68646253

IUPAC1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCOC[N+]1(C(C)(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C12H26NO.NO3/c1-5-10-14-11-13(12(2,3)4)8-6-7-9-13;2-1(3)4/h5-11H2,1-4H3;/q+1;-1
InChIKeyMLPYWHNUJYNQID-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.54
Rot. Bonds4

About 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate

1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646253) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646253
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Name1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
SMILESCCCOC[N+]1(C(C)(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C12H26NO.NO3/c1-5-10-14-11-13(12(2,3)4)8-6-7-9-13;2-1(3)4/h5-11H2,1-4H3;/q+1;-1
InChIKeyMLPYWHNUJYNQID-UHFFFAOYSA-N
XLogP2.54
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.54
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-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate (CID 68646253) is 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate is CCCOC[N+]1(C(C)(C)C)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is MLPYWHNUJYNQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO.NO3/c1-5-10-14-11-13(12(2,3)4)8-6-7-9-13;2-1(3)4/h5-11H2,1-4H3;/q+1;-1.
What are the key properties of 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate?
1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 262.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).