3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine

C7H14N2O — CID 78582580

IUPAC3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine
SMILESCC1=[N+]([O-])C(N)C(C)(C)C1
InChIInChI=1S/C7H14N2O/c1-5-4-7(2,3)6(8)9(5)10/h6H,4,8H2,1-3H3
InChIKeyREHCRAMSIUZBFD-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.67
Rot. Bonds

About 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine

3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine (PubChem CID 78582580) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine.

Molecular Properties

Compound Name3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine
PubChem CID78582580
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine
SMILESCC1=[N+]([O-])C(N)C(C)(C)C1
InChIInChI=1S/C7H14N2O/c1-5-4-7(2,3)6(8)9(5)10/h6H,4,8H2,1-3H3
InChIKeyREHCRAMSIUZBFD-UHFFFAOYSA-N
XLogP0.67
TPSA52.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine?
The IUPAC name of 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine (CID 78582580) is 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine.
What is the SMILES notation for 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine?
The canonical SMILES for 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine is CC1=[N+]([O-])C(N)C(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine?
The InChIKey is REHCRAMSIUZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-5-4-7(2,3)6(8)9(5)10/h6H,4,8H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine?
3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine has a molecular weight of 142.20 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-oxido-2,4-dihydropyrrol-1-ium-2-amine is sourced from PubChem (CID 78582580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).