2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]

C14H17NO — CID 10059140

IUPAC2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2ccccc2CC12CCCCC2
InChIInChI=1S/C14H17NO/c16-15-11-13-7-3-2-6-12(13)10-14(15)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyQRNXRSXIOHLEPD-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.87
Rot. Bonds

About 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]

2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] (PubChem CID 10059140) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane].

Molecular Properties

Compound Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
PubChem CID10059140
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2ccccc2CC12CCCCC2
InChIInChI=1S/C14H17NO/c16-15-11-13-7-3-2-6-12(13)10-14(15)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyQRNXRSXIOHLEPD-UHFFFAOYSA-N
XLogP2.87
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
3,4-Dihydroisoquinoline
CID 76705
Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
1-Phenyl-3,4-dihydroisoquinoline hydrochloride
CID 12220823
5-methyl-4,5-dihydro-3h-2-benzazepine-3-spirocyclohexane N-oxide
CID 2847007
N-(2-methyl-1-phenylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]methanimine oxide
CID 24892271
5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclopentane] 2-oxide
CID 2859729
1,1-Dimethyl-2-oxidoisoindol-2-ium
CID 10487185
Benz[h]isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 10561172
2-Oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
CID 10561406

Frequently Asked Questions

What is the IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] (CID 10059140) is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane].
What is the SMILES notation for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The canonical SMILES for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] is [O-][N+]1=Cc2ccccc2CC12CCCCC2.
What is the InChIKey of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
The InChIKey is QRNXRSXIOHLEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c16-15-11-13-7-3-2-6-12(13)10-14(15)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2.
What are the key properties of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]?
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] has a molecular weight of 215.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane] is sourced from PubChem (CID 10059140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).