2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C9H18NO+ — CID 4111740

IUPAC2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESOC12CCCCC1C[NH2+]CC2
InChIInChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/p+1
InChIKeyJCCPJOSXNCXEPE-UHFFFAOYSA-O
MW156.25 g/mol
LogP-0.13
Rot. Bonds

About 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 4111740) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID4111740
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESOC12CCCCC1C[NH2+]CC2
InChIInChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/p+1
InChIKeyJCCPJOSXNCXEPE-UHFFFAOYSA-O
XLogP-0.13
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 4111740) is 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is OC12CCCCC1C[NH2+]CC2.
What is the InChIKey of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is JCCPJOSXNCXEPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h8,10-11H,1-7H2/p+1.
What are the key properties of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 156.25 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 4111740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).