2-hexadecylisoquinolin-2-ium-5-ol bromide

C25H40BrNO — CID 127025731

IUPAC2-hexadecylisoquinolin-2-ium-5-ol bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C25H39NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-19-24-23(22-26)17-16-18-25(24)27;/h16-19,21-22H,2-15,20H2,1H3;1H
InChIKeyJSEFKLIBGCLXMA-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.32
Rot. Bonds15

About 2-hexadecylisoquinolin-2-ium-5-ol bromide

2-hexadecylisoquinolin-2-ium-5-ol bromide (PubChem CID 127025731) has the molecular formula C25H40BrNO and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-hexadecylisoquinolin-2-ium-5-ol bromide.

Molecular Properties

Compound Name2-hexadecylisoquinolin-2-ium-5-ol bromide
PubChem CID127025731
Molecular FormulaC25H40BrNO
Molecular Weight450.51 g/mol
Exact Mass449.23
IUPAC Name2-hexadecylisoquinolin-2-ium-5-ol bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C25H39NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-19-24-23(22-26)17-16-18-25(24)27;/h16-19,21-22H,2-15,20H2,1H3;1H
InChIKeyJSEFKLIBGCLXMA-UHFFFAOYSA-N
XLogP4.32
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.32
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

Isoquinolin-5-ol
CID 30386
4-Isoquinolinol
CID 18750
6-Hydroxyquinoline
CID 11374
8-Hydroxyisoquinoline
CID 135441711
6-Pyridin-3-ylnaphthalen-2-ol
CID 11514074
5-(1,1-Dimethyl-heptyl)-2-pyridin-3-yl-phenol
CID 11551123
4''-(1-(Pyridin-4-yl)propyl)biphenyl-3-ol
CID 46854448
4''-(2-Methyl-1-(pyridin-4-yl)propyl)biphenyl-3-ol
CID 46854449
4''-(Pyridin-4-ylmethyl)biphenyl-3-ol
CID 46901446
6-[4-(Pyridin-4-ylmethyl)phenyl]naphthalen-2-ol
CID 46901929
7-Isoquinolinol
CID 459767
7-Methoxyisoquinoline
CID 594375

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylisoquinolin-2-ium-5-ol bromide?
The IUPAC name of 2-hexadecylisoquinolin-2-ium-5-ol bromide (CID 127025731) is 2-hexadecylisoquinolin-2-ium-5-ol bromide.
What is the SMILES notation for 2-hexadecylisoquinolin-2-ium-5-ol bromide?
The canonical SMILES for 2-hexadecylisoquinolin-2-ium-5-ol bromide is CCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.[Br-].
What is the InChIKey of 2-hexadecylisoquinolin-2-ium-5-ol bromide?
The InChIKey is JSEFKLIBGCLXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-21-19-24-23(22-26)17-16-18-25(24)27;/h16-19,21-22H,2-15,20H2,1H3;1H.
What are the key properties of 2-hexadecylisoquinolin-2-ium-5-ol bromide?
2-hexadecylisoquinolin-2-ium-5-ol bromide has a molecular weight of 450.51 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylisoquinolin-2-ium-5-ol bromide is sourced from PubChem (CID 127025731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).