1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine

C7H15N2+ — CID 123269398

IUPAC1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C[N+]1(C)C
InChIInChI=1S/C7H15N2/c1-4-6(8)7-5-9(7,2)3/h7-8H,4-5H2,1-3H3/q+1/b8-6+
InChIKeyKLTCAEOBQPCNIF-SOFGYWHQSA-N
MW127.21 g/mol
LogP0.87
Rot. Bonds2

About 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine

1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine (PubChem CID 123269398) has the molecular formula C7H15N2+ and a molecular weight of 127.21 g/mol. Its IUPAC name is 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine.

Molecular Properties

Compound Name1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine
PubChem CID123269398
Molecular FormulaC7H15N2+
Molecular Weight127.21 g/mol
Exact Mass127.12
IUPAC Name1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)C1C[N+]1(C)C
InChIInChI=1S/C7H15N2/c1-4-6(8)7-5-9(7,2)3/h7-8H,4-5H2,1-3H3/q+1/b8-6+
InChIKeyKLTCAEOBQPCNIF-SOFGYWHQSA-N
XLogP0.87
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine?
The IUPAC name of 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine (CID 123269398) is 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine.
What is the SMILES notation for 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine?
The canonical SMILES for 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine is [H]/N=C(\CC)C1C[N+]1(C)C.
What is the InChIKey of 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine?
The InChIKey is KLTCAEOBQPCNIF-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H15N2/c1-4-6(8)7-5-9(7,2)3/h7-8H,4-5H2,1-3H3/q+1/b8-6+.
What are the key properties of 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine?
1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine has a molecular weight of 127.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethylaziridin-1-ium-2-yl)propan-1-imine is sourced from PubChem (CID 123269398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).