2-decylisoquinolin-2-ium-5-ol bromide

C19H28BrNO — CID 127025735

IUPAC2-decylisoquinolin-2-ium-5-ol bromide
SMILESCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C19H27NO.BrH/c1-2-3-4-5-6-7-8-9-14-20-15-13-18-17(16-20)11-10-12-19(18)21;/h10-13,15-16H,2-9,14H2,1H3;1H
InChIKeyHTHDUPSFHOEHKV-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.98
Rot. Bonds9

About 2-decylisoquinolin-2-ium-5-ol bromide

2-decylisoquinolin-2-ium-5-ol bromide (PubChem CID 127025735) has the molecular formula C19H28BrNO and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-decylisoquinolin-2-ium-5-ol bromide.

Molecular Properties

Compound Name2-decylisoquinolin-2-ium-5-ol bromide
PubChem CID127025735
Molecular FormulaC19H28BrNO
Molecular Weight366.34 g/mol
Exact Mass365.14
IUPAC Name2-decylisoquinolin-2-ium-5-ol bromide
SMILESCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C19H27NO.BrH/c1-2-3-4-5-6-7-8-9-14-20-15-13-18-17(16-20)11-10-12-19(18)21;/h10-13,15-16H,2-9,14H2,1H3;1H
InChIKeyHTHDUPSFHOEHKV-UHFFFAOYSA-N
XLogP1.98
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-octadecylisoquinolin-2-ium-5-ol
CID 127027000
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 2-decylisoquinolin-2-ium-5-ol bromide?
The IUPAC name of 2-decylisoquinolin-2-ium-5-ol bromide (CID 127025735) is 2-decylisoquinolin-2-ium-5-ol bromide.
What is the SMILES notation for 2-decylisoquinolin-2-ium-5-ol bromide?
The canonical SMILES for 2-decylisoquinolin-2-ium-5-ol bromide is CCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-].
What is the InChIKey of 2-decylisoquinolin-2-ium-5-ol bromide?
The InChIKey is HTHDUPSFHOEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.BrH/c1-2-3-4-5-6-7-8-9-14-20-15-13-18-17(16-20)11-10-12-19(18)21;/h10-13,15-16H,2-9,14H2,1H3;1H.
What are the key properties of 2-decylisoquinolin-2-ium-5-ol bromide?
2-decylisoquinolin-2-ium-5-ol bromide has a molecular weight of 366.34 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylisoquinolin-2-ium-5-ol bromide is sourced from PubChem (CID 127025735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).