1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium

C11H22N+ — CID 123212034

IUPAC1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium
SMILESCC[N+]1(CC)CC1(C)C1(C)CC1
InChIInChI=1S/C11H22N/c1-5-12(6-2)9-11(12,4)10(3)7-8-10/h5-9H2,1-4H3/q+1
InChIKeyWMEJQIZRSMVVEP-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.42
Rot. Bonds3

About 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium

1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium (PubChem CID 123212034) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium.

Molecular Properties

Compound Name1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium
PubChem CID123212034
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium
SMILESCC[N+]1(CC)CC1(C)C1(C)CC1
InChIInChI=1S/C11H22N/c1-5-12(6-2)9-11(12,4)10(3)7-8-10/h5-9H2,1-4H3/q+1
InChIKeyWMEJQIZRSMVVEP-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium?
The IUPAC name of 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium (CID 123212034) is 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium.
What is the SMILES notation for 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium?
The canonical SMILES for 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium is CC[N+]1(CC)CC1(C)C1(C)CC1.
What is the InChIKey of 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium?
The InChIKey is WMEJQIZRSMVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-5-12(6-2)9-11(12,4)10(3)7-8-10/h5-9H2,1-4H3/q+1.
What are the key properties of 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium?
1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium has a molecular weight of 168.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-methyl-2-(1-methylcyclopropyl)aziridin-1-ium is sourced from PubChem (CID 123212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).