[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium

C12H24NO+ — CID 6920389

IUPAC[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium
SMILESCCC[NH+](CCO)C[C@@H]1CC=CCC1
InChIInChI=1S/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/p+1/t12-/m1/s1
InChIKeyATFKDGVKKZUFCY-GFCCVEGCSA-O
MW198.33 g/mol
LogP0.63
Rot. Bonds6

About [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium

[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium (PubChem CID 6920389) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium
PubChem CID6920389
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Name[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium
SMILESCCC[NH+](CCO)C[C@@H]1CC=CCC1
InChIInChI=1S/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/p+1/t12-/m1/s1
InChIKeyATFKDGVKKZUFCY-GFCCVEGCSA-O
XLogP0.63
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium (CID 6920389) is [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium is CCC[NH+](CCO)C[C@@H]1CC=CCC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium?
The InChIKey is ATFKDGVKKZUFCY-GFCCVEGCSA-O. The full InChI is InChI=1S/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/p+1/t12-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium?
[(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium has a molecular weight of 198.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]methyl-(2-hydroxyethyl)-propylazanium is sourced from PubChem (CID 6920389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).