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

C13H26NO+ — CID 124766656

IUPAC3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
SMILESC[N@+]12CCCC[C@@H]1[C@@H](CCCO)CCC2
InChIInChI=1S/C13H26NO/c1-14-9-3-2-8-13(14)12(6-4-10-14)7-5-11-15/h12-13,15H,2-11H2,1H3/q+1/t12-,13-,14-/m1/s1
InChIKeyMBZRGAYZZWRWKM-MGPQQGTHSA-N
MW212.36 g/mol
LogP2.17
Rot. Bonds3

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

3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol (PubChem CID 124766656) has the molecular formula C13H26NO+ and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
PubChem CID124766656
Molecular FormulaC13H26NO+
Molecular Weight212.36 g/mol
Exact Mass212.20
IUPAC Name3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
SMILESC[N@+]12CCCC[C@@H]1[C@@H](CCCO)CCC2
InChIInChI=1S/C13H26NO/c1-14-9-3-2-8-13(14)12(6-4-10-14)7-5-11-15/h12-13,15H,2-11H2,1H3/q+1/t12-,13-,14-/m1/s1
InChIKeyMBZRGAYZZWRWKM-MGPQQGTHSA-N
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

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

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

Launch Full Analysis

Related Compounds

2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethanol
CID 6955094
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
[(1R,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (2S)-2-hydroxypropanoate
CID 129449164
diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate
CID 11872865
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 124871600
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 3051930
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl piperidine-4-carboxylate
CID 129449109
2-(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)ethyl 4-ethoxybenzoate
CID 3525438
2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 6954663
2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 1097027
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 7302096

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol?
The IUPAC name of 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol (CID 124766656) is 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol is C[N@+]12CCCC[C@@H]1[C@@H](CCCO)CCC2.
What is the InChIKey of 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol?
The InChIKey is MBZRGAYZZWRWKM-MGPQQGTHSA-N. The full InChI is InChI=1S/C13H26NO/c1-14-9-3-2-8-13(14)12(6-4-10-14)7-5-11-15/h12-13,15H,2-11H2,1H3/q+1/t12-,13-,14-/m1/s1.
What are the key properties of 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol?
3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol has a molecular weight of 212.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol is sourced from PubChem (CID 124766656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).