2-tetradecylisoquinolin-2-ium bromide

C23H36BrN — CID 67228942

IUPAC2-tetradecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C23H36N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24;/h13-14,16-18,20-21H,2-12,15,19H2,1H3;1H/q+1;/p-1
InChIKeyDTDDYFBTQOTGTE-UHFFFAOYSA-M
MW406.45 g/mol
LogP3.83
Rot. Bonds13

About 2-tetradecylisoquinolin-2-ium bromide

2-tetradecylisoquinolin-2-ium bromide (PubChem CID 67228942) has the molecular formula C23H36BrN and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-tetradecylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-tetradecylisoquinolin-2-ium bromide
PubChem CID67228942
Molecular FormulaC23H36BrN
Molecular Weight406.45 g/mol
Exact Mass405.20
IUPAC Name2-tetradecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C23H36N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24;/h13-14,16-18,20-21H,2-12,15,19H2,1H3;1H/q+1;/p-1
InChIKeyDTDDYFBTQOTGTE-UHFFFAOYSA-M
XLogP3.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.83
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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Related Compounds

2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
2-decylisoquinolin-2-ium-5-ol bromide
CID 127025735
2-octadecylisoquinolin-2-ium-5-ol
CID 127027000
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
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
3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244

Frequently Asked Questions

What is the IUPAC name of 2-tetradecylisoquinolin-2-ium bromide?
The IUPAC name of 2-tetradecylisoquinolin-2-ium bromide (CID 67228942) is 2-tetradecylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-tetradecylisoquinolin-2-ium bromide?
The canonical SMILES for 2-tetradecylisoquinolin-2-ium bromide is CCCCCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-tetradecylisoquinolin-2-ium bromide?
The InChIKey is DTDDYFBTQOTGTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H36N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24;/h13-14,16-18,20-21H,2-12,15,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-tetradecylisoquinolin-2-ium bromide?
2-tetradecylisoquinolin-2-ium bromide has a molecular weight of 406.45 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylisoquinolin-2-ium bromide is sourced from PubChem (CID 67228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).