1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium

C12H26NO+ — CID 91164624

IUPAC1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium
SMILESCCCC1C[N+]1(C)CCC(C)(C)OC
InChIInChI=1S/C12H26NO/c1-6-7-11-10-13(11,4)9-8-12(2,3)14-5/h11H,6-10H2,1-5H3/q+1
InChIKeyHAOYLKIRWPBEOJ-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.43
Rot. Bonds6

About 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium

1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium (PubChem CID 91164624) has the molecular formula C12H26NO+ and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium
PubChem CID91164624
Molecular FormulaC12H26NO+
Molecular Weight200.35 g/mol
Exact Mass200.20
IUPAC Name1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium
SMILESCCCC1C[N+]1(C)CCC(C)(C)OC
InChIInChI=1S/C12H26NO/c1-6-7-11-10-13(11,4)9-8-12(2,3)14-5/h11H,6-10H2,1-5H3/q+1
InChIKeyHAOYLKIRWPBEOJ-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium (CID 91164624) is 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium is CCCC1C[N+]1(C)CCC(C)(C)OC.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium?
The InChIKey is HAOYLKIRWPBEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO/c1-6-7-11-10-13(11,4)9-8-12(2,3)14-5/h11H,6-10H2,1-5H3/q+1.
What are the key properties of 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium?
1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium has a molecular weight of 200.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-1-methyl-2-propylaziridin-1-ium is sourced from PubChem (CID 91164624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).