2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium

C14H28N+ — CID 123512732

IUPAC2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium
SMILESCCC(C)C(CC)[N+]1(C2CC2C)CC1C
InChIInChI=1S/C14H28N/c1-6-10(3)13(7-2)15(9-12(15)5)14-8-11(14)4/h10-14H,6-9H2,1-5H3/q+1
InChIKeyANJBVDXMGBLNKZ-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium

2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium (PubChem CID 123512732) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium
PubChem CID123512732
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium
SMILESCCC(C)C(CC)[N+]1(C2CC2C)CC1C
InChIInChI=1S/C14H28N/c1-6-10(3)13(7-2)15(9-12(15)5)14-8-11(14)4/h10-14H,6-9H2,1-5H3/q+1
InChIKeyANJBVDXMGBLNKZ-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.44
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 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium (CID 123512732) is 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium is CCC(C)C(CC)[N+]1(C2CC2C)CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium?
The InChIKey is ANJBVDXMGBLNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-6-10(3)13(7-2)15(9-12(15)5)14-8-11(14)4/h10-14H,6-9H2,1-5H3/q+1.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium?
2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium has a molecular weight of 210.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-1-(4-methylhexan-3-yl)aziridin-1-ium is sourced from PubChem (CID 123512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).