1-methoxybutan-2-yl-methyl-dipropylazanium

C12H28NO+ — CID 20714789

IUPAC1-methoxybutan-2-yl-methyl-dipropylazanium
SMILESCCC[N+](C)(CCC)C(CC)COC
InChIInChI=1S/C12H28NO/c1-6-9-13(4,10-7-2)12(8-3)11-14-5/h12H,6-11H2,1-5H3/q+1
InChIKeyLFQKPONSRFHLOS-UHFFFAOYSA-N
MW202.36 g/mol
LogP2.68
Rot. Bonds8

About 1-methoxybutan-2-yl-methyl-dipropylazanium

1-methoxybutan-2-yl-methyl-dipropylazanium (PubChem CID 20714789) has the molecular formula C12H28NO+ and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-methoxybutan-2-yl-methyl-dipropylazanium.

Molecular Properties

Compound Name1-methoxybutan-2-yl-methyl-dipropylazanium
PubChem CID20714789
Molecular FormulaC12H28NO+
Molecular Weight202.36 g/mol
Exact Mass202.22
IUPAC Name1-methoxybutan-2-yl-methyl-dipropylazanium
SMILESCCC[N+](C)(CCC)C(CC)COC
InChIInChI=1S/C12H28NO/c1-6-9-13(4,10-7-2)12(8-3)11-14-5/h12H,6-11H2,1-5H3/q+1
InChIKeyLFQKPONSRFHLOS-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-yl-methyl-dipropylazanium?
The IUPAC name of 1-methoxybutan-2-yl-methyl-dipropylazanium (CID 20714789) is 1-methoxybutan-2-yl-methyl-dipropylazanium.
What is the SMILES notation for 1-methoxybutan-2-yl-methyl-dipropylazanium?
The canonical SMILES for 1-methoxybutan-2-yl-methyl-dipropylazanium is CCC[N+](C)(CCC)C(CC)COC.
What is the InChIKey of 1-methoxybutan-2-yl-methyl-dipropylazanium?
The InChIKey is LFQKPONSRFHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO/c1-6-9-13(4,10-7-2)12(8-3)11-14-5/h12H,6-11H2,1-5H3/q+1.
What are the key properties of 1-methoxybutan-2-yl-methyl-dipropylazanium?
1-methoxybutan-2-yl-methyl-dipropylazanium has a molecular weight of 202.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-yl-methyl-dipropylazanium is sourced from PubChem (CID 20714789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).