2-hexadecylisoquinolin-2-ium bromide

C25H40BrN — CID 67316795

IUPAC2-hexadecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H40N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-24-18-15-16-19-25(24)23-26;/h15-16,18-20,22-23H,2-14,17,21H2,1H3;1H/q+1;/p-1
InChIKeyQWBSKOLCMYAFTL-UHFFFAOYSA-M
MW434.51 g/mol
LogP4.61
Rot. Bonds15

About 2-hexadecylisoquinolin-2-ium bromide

2-hexadecylisoquinolin-2-ium bromide (PubChem CID 67316795) has the molecular formula C25H40BrN and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-hexadecylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-hexadecylisoquinolin-2-ium bromide
PubChem CID67316795
Molecular FormulaC25H40BrN
Molecular Weight434.51 g/mol
Exact Mass433.23
IUPAC Name2-hexadecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H40N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-24-18-15-16-19-25(24)23-26;/h15-16,18-20,22-23H,2-14,17,21H2,1H3;1H/q+1;/p-1
InChIKeyQWBSKOLCMYAFTL-UHFFFAOYSA-M
XLogP4.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 2-hexadecylisoquinolin-2-ium bromide?
The IUPAC name of 2-hexadecylisoquinolin-2-ium bromide (CID 67316795) is 2-hexadecylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-hexadecylisoquinolin-2-ium bromide?
The canonical SMILES for 2-hexadecylisoquinolin-2-ium bromide is CCCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-hexadecylisoquinolin-2-ium bromide?
The InChIKey is QWBSKOLCMYAFTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-24-18-15-16-19-25(24)23-26;/h15-16,18-20,22-23H,2-14,17,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-hexadecylisoquinolin-2-ium bromide?
2-hexadecylisoquinolin-2-ium bromide has a molecular weight of 434.51 g/mol, XLogP of 4.61, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylisoquinolin-2-ium bromide is sourced from PubChem (CID 67316795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).