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

C9H18ClNO — CID 44665065

IUPAC2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride
SMILESOC12CCCCC1C[NH2+]CC2.[Cl-]
InChIInChI=1S/C9H17NO.ClH/c11-9-4-2-1-3-8(9)7-10-6-5-9;/h8,10-11H,1-7H2;1H
InChIKeyYPFAFIHBCMTKFM-UHFFFAOYSA-N
MW191.70 g/mol
LogP-3.12
Rot. Bonds

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

2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride (PubChem CID 44665065) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride
PubChem CID44665065
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride
SMILESOC12CCCCC1C[NH2+]CC2.[Cl-]
InChIInChI=1S/C9H17NO.ClH/c11-9-4-2-1-3-8(9)7-10-6-5-9;/h8,10-11H,1-7H2;1H
InChIKeyYPFAFIHBCMTKFM-UHFFFAOYSA-N
XLogP-3.12
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 5-3.12
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 chloride?
The IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride (CID 44665065) is 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride.
What is the SMILES notation for 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride?
The canonical SMILES for 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride is OC12CCCCC1C[NH2+]CC2.[Cl-].
What is the InChIKey of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride?
The InChIKey is YPFAFIHBCMTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.ClH/c11-9-4-2-1-3-8(9)7-10-6-5-9;/h8,10-11H,1-7H2;1H.
What are the key properties of 2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride?
2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride has a molecular weight of 191.70 g/mol, XLogP of -3.12, 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 chloride is sourced from PubChem (CID 44665065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).