3-(7-methyloctoxy)propylazanium acetate

C14H31NO3 — CID 56842396

IUPAC3-(7-methyloctoxy)propylazanium acetate
SMILESCC(=O)[O-].CC(C)CCCCCCOCCC[NH3+]
InChIInChI=1S/C12H27NO.C2H4O2/c1-12(2)8-5-3-4-6-10-14-11-7-9-13;1-2(3)4/h12H,3-11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyGXUKAKOULPIGLC-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.00
Rot. Bonds10

About 3-(7-methyloctoxy)propylazanium acetate

3-(7-methyloctoxy)propylazanium acetate (PubChem CID 56842396) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(7-methyloctoxy)propylazanium acetate.

Molecular Properties

Compound Name3-(7-methyloctoxy)propylazanium acetate
PubChem CID56842396
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Name3-(7-methyloctoxy)propylazanium acetate
SMILESCC(=O)[O-].CC(C)CCCCCCOCCC[NH3+]
InChIInChI=1S/C12H27NO.C2H4O2/c1-12(2)8-5-3-4-6-10-14-11-7-9-13;1-2(3)4/h12H,3-11,13H2,1-2H3;1H3,(H,3,4)
InChIKeyGXUKAKOULPIGLC-UHFFFAOYSA-N
XLogP1.00
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctoxy)propylazanium acetate?
The IUPAC name of 3-(7-methyloctoxy)propylazanium acetate (CID 56842396) is 3-(7-methyloctoxy)propylazanium acetate.
What is the SMILES notation for 3-(7-methyloctoxy)propylazanium acetate?
The canonical SMILES for 3-(7-methyloctoxy)propylazanium acetate is CC(=O)[O-].CC(C)CCCCCCOCCC[NH3+].
What is the InChIKey of 3-(7-methyloctoxy)propylazanium acetate?
The InChIKey is GXUKAKOULPIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO.C2H4O2/c1-12(2)8-5-3-4-6-10-14-11-7-9-13;1-2(3)4/h12H,3-11,13H2,1-2H3;1H3,(H,3,4).
What are the key properties of 3-(7-methyloctoxy)propylazanium acetate?
3-(7-methyloctoxy)propylazanium acetate has a molecular weight of 261.41 g/mol, XLogP of 1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctoxy)propylazanium acetate is sourced from PubChem (CID 56842396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).