(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C16H24NO+ — CID 788707

IUPAC(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCc1ccc([C@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1
InChIInChI=1S/C16H23NO/c1-12-5-7-13(8-6-12)15-14-4-2-3-9-16(14,18)10-11-17-15/h5-8,14-15,17-18H,2-4,9-11H2,1H3/p+1/t14-,15+,16-/m0/s1
InChIKeyYQDZCQUVNRHELP-XHSDSOJGSA-O
MW246.37 g/mol
LogP1.92
Rot. Bonds1

About (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 788707) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID788707
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCc1ccc([C@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1
InChIInChI=1S/C16H23NO/c1-12-5-7-13(8-6-12)15-14-4-2-3-9-16(14,18)10-11-17-15/h5-8,14-15,17-18H,2-4,9-11H2,1H3/p+1/t14-,15+,16-/m0/s1
InChIKeyYQDZCQUVNRHELP-XHSDSOJGSA-O
XLogP1.92
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7248162
(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7087749
(1R,4aS,8aS)-1-(3-phenylmethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7773518
(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804
1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3791488
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-methylphenyl)acetamide
CID 11907418
1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3702791
2-cyclohexyl-1-(2,5-dimethylphenyl)cyclohexan-1-ol
CID 63406702
(1R)-1-(4-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 127254071
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936934
1-(1-cyclohexylcyclohexyl)-4-methylbenzene
CID 19365404

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 788707) is (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is Cc1ccc([C@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1.
What is the InChIKey of (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is YQDZCQUVNRHELP-XHSDSOJGSA-O. The full InChI is InChI=1S/C16H23NO/c1-12-5-7-13(8-6-12)15-14-4-2-3-9-16(14,18)10-11-17-15/h5-8,14-15,17-18H,2-4,9-11H2,1H3/p+1/t14-,15+,16-/m0/s1.
What are the key properties of (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 246.37 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-1-(4-methylphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).