1-tetradecylisoquinolin-2-ium bromide

C23H36BrN — CID 68613784

IUPAC1-tetradecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-]
InChIInChI=1S/C23H35N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-22-17-15-14-16-21(22)19-20-24-23;/h14-17,19-20H,2-13,18H2,1H3;1H
InChIKeyJAMJQTJUBDDTPK-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.90
Rot. Bonds13

About 1-tetradecylisoquinolin-2-ium bromide

1-tetradecylisoquinolin-2-ium bromide (PubChem CID 68613784) has the molecular formula C23H36BrN and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-tetradecylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name1-tetradecylisoquinolin-2-ium bromide
PubChem CID68613784
Molecular FormulaC23H36BrN
Molecular Weight406.45 g/mol
Exact Mass405.20
IUPAC Name1-tetradecylisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-]
InChIInChI=1S/C23H35N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-22-17-15-14-16-21(22)19-20-24-23;/h14-17,19-20H,2-13,18H2,1H3;1H
InChIKeyJAMJQTJUBDDTPK-UHFFFAOYSA-N
XLogP3.90
TPSA14.14 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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-dodecylisoquinolin-2-ium iodide
CID 69164216
1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
CID 158664073
1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
CID 67593872
1-ethylisoquinolin-2-ium iodide
CID 68720841
heptane;phenanthrene
CID 157482146
1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
1,2-didecylnaphthalene
CID 22410831
1-hexyl-2-benzofuran
CID 57181539
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201

Frequently Asked Questions

What is the IUPAC name of 1-tetradecylisoquinolin-2-ium bromide?
The IUPAC name of 1-tetradecylisoquinolin-2-ium bromide (CID 68613784) is 1-tetradecylisoquinolin-2-ium bromide.
What is the SMILES notation for 1-tetradecylisoquinolin-2-ium bromide?
The canonical SMILES for 1-tetradecylisoquinolin-2-ium bromide is CCCCCCCCCCCCCCc1[nH+]ccc2ccccc12.[Br-].
What is the InChIKey of 1-tetradecylisoquinolin-2-ium bromide?
The InChIKey is JAMJQTJUBDDTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-22-17-15-14-16-21(22)19-20-24-23;/h14-17,19-20H,2-13,18H2,1H3;1H.
What are the key properties of 1-tetradecylisoquinolin-2-ium bromide?
1-tetradecylisoquinolin-2-ium bromide has a molecular weight of 406.45 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecylisoquinolin-2-ium bromide is sourced from PubChem (CID 68613784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).