2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide

C16H31N2O2+ — CID 163121717

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide
SMILES[O-][NH+](O)C1CCCCC1C[NH+]1CCCC2CCCCC21
InChIInChI=1S/C16H30N2O2/c19-18(20)16-10-4-2-7-14(16)12-17-11-5-8-13-6-1-3-9-15(13)17/h13-16,18-19H,1-12H2/p+1
InChIKeyZJPVPFUQEJXXRS-UHFFFAOYSA-O
MW283.44 g/mol
LogP0.55
Rot. Bonds3

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide

2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide (PubChem CID 163121717) has the molecular formula C16H31N2O2+ and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide
PubChem CID163121717
Molecular FormulaC16H31N2O2+
Molecular Weight283.44 g/mol
Exact Mass283.24
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide
SMILES[O-][NH+](O)C1CCCCC1C[NH+]1CCCC2CCCCC21
InChIInChI=1S/C16H30N2O2/c19-18(20)16-10-4-2-7-14(16)12-17-11-5-8-13-6-1-3-9-15(13)17/h13-16,18-19H,1-12H2/p+1
InChIKeyZJPVPFUQEJXXRS-UHFFFAOYSA-O
XLogP0.55
TPSA52.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-(piperidin-1-ium-1-ylmethyl)cyclohexan-1-amine oxide
CID 163169804
2-[(2,5-dimethylpiperidin-1-ium-1-yl)methyl]-N-hydroxycyclohexan-1-amine oxide
CID 163177536
3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163136862
1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 163174643
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol
CID 11904775
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N,N-dimethylacetamide
CID 11931707
methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
CID 11931113
(3aR,7aS)-2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11925249
(3aR,7aS)-2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11925245
1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium
CID 158700415
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 11931269
2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 11930919

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide (CID 163121717) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide is [O-][NH+](O)C1CCCCC1C[NH+]1CCCC2CCCCC21.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide?
The InChIKey is ZJPVPFUQEJXXRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2O2/c19-18(20)16-10-4-2-7-14(16)12-17-11-5-8-13-6-1-3-9-15(13)17/h13-16,18-19H,1-12H2/p+1.
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide has a molecular weight of 283.44 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-ylmethyl)-N-hydroxycyclohexan-1-amine oxide is sourced from PubChem (CID 163121717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).