2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol

C13H26NO+ — CID 11875389

IUPAC2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CCC[N+]2(C)CCCC[C@H]12
InChIInChI=1S/C13H26NO/c1-13(2,15)11-7-6-10-14(3)9-5-4-8-12(11)14/h11-12,15H,4-10H2,1-3H3/q+1/t11-,12-,14?/m1/s1
InChIKeyFOIIKCAZWZAJHV-QAYQGLBKSA-N
MW212.36 g/mol
LogP2.17
Rot. Bonds1

About 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol

2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol (PubChem CID 11875389) has the molecular formula C13H26NO+ and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol
PubChem CID11875389
Molecular FormulaC13H26NO+
Molecular Weight212.36 g/mol
Exact Mass212.20
IUPAC Name2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CCC[N+]2(C)CCCC[C@H]12
InChIInChI=1S/C13H26NO/c1-13(2,15)11-7-6-10-14(3)9-5-4-8-12(11)14/h11-12,15H,4-10H2,1-3H3/q+1/t11-,12-,14?/m1/s1
InChIKeyFOIIKCAZWZAJHV-QAYQGLBKSA-N
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol (CID 11875389) is 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol is CC(C)(O)[C@@H]1CCC[N+]2(C)CCCC[C@H]12.
What is the InChIKey of 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol?
The InChIKey is FOIIKCAZWZAJHV-QAYQGLBKSA-N. The full InChI is InChI=1S/C13H26NO/c1-13(2,15)11-7-6-10-14(3)9-5-4-8-12(11)14/h11-12,15H,4-10H2,1-3H3/q+1/t11-,12-,14?/m1/s1.
What are the key properties of 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol?
2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol has a molecular weight of 212.36 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-2-ol is sourced from PubChem (CID 11875389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).