1-adamantylazanium acetate

C12H21NO2 — CID 139081335

IUPAC1-adamantylazanium acetate
SMILESCC(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6,11H2;1H3,(H,3,4)
InChIKeyMYEOBVSBGFXYLN-UHFFFAOYSA-N
MW211.30 g/mol
LogP-0.05
Rot. Bonds

About 1-adamantylazanium acetate

1-adamantylazanium acetate (PubChem CID 139081335) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-adamantylazanium acetate.

Molecular Properties

Compound Name1-adamantylazanium acetate
PubChem CID139081335
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-adamantylazanium acetate
SMILESCC(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6,11H2;1H3,(H,3,4)
InChIKeyMYEOBVSBGFXYLN-UHFFFAOYSA-N
XLogP-0.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-adamantylazanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantylazanium acetate?
The IUPAC name of 1-adamantylazanium acetate (CID 139081335) is 1-adamantylazanium acetate.
What is the SMILES notation for 1-adamantylazanium acetate?
The canonical SMILES for 1-adamantylazanium acetate is CC(=O)[O-].[NH3+]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylazanium acetate?
The InChIKey is MYEOBVSBGFXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6,11H2;1H3,(H,3,4).
What are the key properties of 1-adamantylazanium acetate?
1-adamantylazanium acetate has a molecular weight of 211.30 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylazanium acetate is sourced from PubChem (CID 139081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).