1-dodecylisoquinolin-2-ium iodide

C21H32IN — CID 69164216

IUPAC1-dodecylisoquinolin-2-ium iodide
SMILESCCCCCCCCCCCCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C21H31N.HI/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;/h12-15,17-18H,2-11,16H2,1H3;1H
InChIKeyUNGQKWYFNCVIFJ-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.12
Rot. Bonds11

About 1-dodecylisoquinolin-2-ium iodide

1-dodecylisoquinolin-2-ium iodide (PubChem CID 69164216) has the molecular formula C21H32IN and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-dodecylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name1-dodecylisoquinolin-2-ium iodide
PubChem CID69164216
Molecular FormulaC21H32IN
Molecular Weight425.40 g/mol
Exact Mass425.16
IUPAC Name1-dodecylisoquinolin-2-ium iodide
SMILESCCCCCCCCCCCCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C21H31N.HI/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;/h12-15,17-18H,2-11,16H2,1H3;1H
InChIKeyUNGQKWYFNCVIFJ-UHFFFAOYSA-N
XLogP3.12
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tetradecylisoquinolin-2-ium bromide
CID 68613784
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
1-dodecylisoquinoline;hydroiodide
CID 173144441
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
1,2-didecylnaphthalene
CID 22410831
1-hexyl-2-benzofuran
CID 57181539
2-decyl-1-methylnaphthalene
CID 154261310

Frequently Asked Questions

What is the IUPAC name of 1-dodecylisoquinolin-2-ium iodide?
The IUPAC name of 1-dodecylisoquinolin-2-ium iodide (CID 69164216) is 1-dodecylisoquinolin-2-ium iodide.
What is the SMILES notation for 1-dodecylisoquinolin-2-ium iodide?
The canonical SMILES for 1-dodecylisoquinolin-2-ium iodide is CCCCCCCCCCCCc1[nH+]ccc2ccccc12.[I-].
What is the InChIKey of 1-dodecylisoquinolin-2-ium iodide?
The InChIKey is UNGQKWYFNCVIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N.HI/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;/h12-15,17-18H,2-11,16H2,1H3;1H.
What are the key properties of 1-dodecylisoquinolin-2-ium iodide?
1-dodecylisoquinolin-2-ium iodide has a molecular weight of 425.40 g/mol, XLogP of 3.12, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylisoquinolin-2-ium iodide is sourced from PubChem (CID 69164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).