1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium

C12H23N — CID 90690652

IUPAC1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium
SMILESC[C-](C)CC1C[N+]1(C)CC1CC1C
InChIInChI=1S/C12H23N/c1-9(2)5-12-8-13(12,4)7-11-6-10(11)3/h10-12H,5-8H2,1-4H3
InChIKeyKVGQEJNIBWESEP-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.48
Rot. Bonds4

About 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium

1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium (PubChem CID 90690652) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium
PubChem CID90690652
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium
SMILESC[C-](C)CC1C[N+]1(C)CC1CC1C
InChIInChI=1S/C12H23N/c1-9(2)5-12-8-13(12,4)7-11-6-10(11)3/h10-12H,5-8H2,1-4H3
InChIKeyKVGQEJNIBWESEP-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium?
The IUPAC name of 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium (CID 90690652) is 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium.
What is the SMILES notation for 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium?
The canonical SMILES for 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium is C[C-](C)CC1C[N+]1(C)CC1CC1C.
What is the InChIKey of 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium?
The InChIKey is KVGQEJNIBWESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)5-12-8-13(12,4)7-11-6-10(11)3/h10-12H,5-8H2,1-4H3.
What are the key properties of 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium?
1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium has a molecular weight of 181.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methylcyclopropyl)methyl]-2-(2-methylpropyl)aziridin-1-ium is sourced from PubChem (CID 90690652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).