(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol

C16H29N4O+ — CID 101396628

IUPAC(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol
SMILESC[C@@H](CO)n1cc[n+](CCCNC2CN3CCC2CC3)c1
InChIInChI=1S/C16H29N4O/c1-14(12-21)20-10-9-19(13-20)6-2-5-17-16-11-18-7-3-15(16)4-8-18/h9-10,13-17,21H,2-8,11-12H2,1H3/q+1/t14-,16?/m0/s1
InChIKeyPHPLTKMLVTVNKH-LBAUFKAWSA-N
MW293.44 g/mol
LogP0.40
Rot. Bonds7

About (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol

(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol (PubChem CID 101396628) has the molecular formula C16H29N4O+ and a molecular weight of 293.44 g/mol. Its IUPAC name is (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol
PubChem CID101396628
Molecular FormulaC16H29N4O+
Molecular Weight293.44 g/mol
Exact Mass293.23
IUPAC Name(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol
SMILESC[C@@H](CO)n1cc[n+](CCCNC2CN3CCC2CC3)c1
InChIInChI=1S/C16H29N4O/c1-14(12-21)20-10-9-19(13-20)6-2-5-17-16-11-18-7-3-15(16)4-8-18/h9-10,13-17,21H,2-8,11-12H2,1H3/q+1/t14-,16?/m0/s1
InChIKeyPHPLTKMLVTVNKH-LBAUFKAWSA-N
XLogP0.40
TPSA44.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-azabicyclo[2.2.2]octan-3-ylamino)pentan-2-ol
CID 106122442
N-(7-methyloctyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121717
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
N-(2-ethylsulfonylethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43807688
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 28596292
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol
CID 114492721
N-(3-triethoxysilylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 134940573
N-hept-6-enyl-1-azabicyclo[2.2.2]octan-3-amine
CID 107006523
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylamino)butan-1-ol
CID 104868776
6-(1-azabicyclo[2.2.2]octan-3-ylamino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711016
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol (CID 101396628) is (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol is C[C@@H](CO)n1cc[n+](CCCNC2CN3CCC2CC3)c1.
What is the InChIKey of (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol?
The InChIKey is PHPLTKMLVTVNKH-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H29N4O/c1-14(12-21)20-10-9-19(13-20)6-2-5-17-16-11-18-7-3-15(16)4-8-18/h9-10,13-17,21H,2-8,11-12H2,1H3/q+1/t14-,16?/m0/s1.
What are the key properties of (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol?
(2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol has a molecular weight of 293.44 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(1-azabicyclo[2.2.2]octan-3-ylamino)propyl]imidazol-3-ium-1-yl]propan-1-ol is sourced from PubChem (CID 101396628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).