2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide

C11H22BrNO — CID 20606

IUPAC2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide
SMILESCC[NH+]1CCC2C(O)CCCC2C1.[Br-]
InChIInChI=1S/C11H21NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h9-11,13H,2-8H2,1H3;1H
InChIKeyYDSDATAMSXQVKT-UHFFFAOYSA-N
MW264.21 g/mol
LogP-2.92
Rot. Bonds1

About 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide

2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide (PubChem CID 20606) has the molecular formula C11H22BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide.

Molecular Properties

Compound Name2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide
PubChem CID20606
Molecular FormulaC11H22BrNO
Molecular Weight264.21 g/mol
Exact Mass263.09
IUPAC Name2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide
SMILESCC[NH+]1CCC2C(O)CCCC2C1.[Br-]
InChIInChI=1S/C11H21NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h9-11,13H,2-8H2,1H3;1H
InChIKeyYDSDATAMSXQVKT-UHFFFAOYSA-N
XLogP-2.92
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 5-2.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide with MolForge

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Related Compounds

Decahydroquinolin-6-ol
CID 283197
(4aS,5S,6S,8aS)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-ol
CID 44345562
5-Isoquinolinol, decahydro-2-ethyl-, cis-
CID 56225
Decahydroisoquinolin-6-ol
CID 12262842
Decahydroisoquinolin-7-ol
CID 117046485
Decahydro-2,2,4-trimethyl-6-quinolinol
CID 13794821
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-ol
CID 20607
(2S,4aS,5S,6R,8aR)-5-Methyl-2-propyldecahydroquinolin-6-ol
CID 14863811
(4aR,6S,8aS)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydroisoquinolin-6-ol
CID 10774309
2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-ol
CID 12596831
Decahydroisoquinolin-5-ol
CID 20186874
1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinolin-5-ol;hydrobromide
CID 21892926

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide?
The IUPAC name of 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide (CID 20606) is 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide.
What is the SMILES notation for 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide?
The canonical SMILES for 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide is CC[NH+]1CCC2C(O)CCCC2C1.[Br-].
What is the InChIKey of 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide?
The InChIKey is YDSDATAMSXQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h9-11,13H,2-8H2,1H3;1H.
What are the key properties of 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide?
2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide has a molecular weight of 264.21 g/mol, XLogP of -2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-ol bromide is sourced from PubChem (CID 20606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).