1-dodecylisoquinoline;hydroiodide

C21H32IN — CID 173144441

IUPAC1-dodecylisoquinoline;hydroiodide
SMILESCCCCCCCCCCCCc1nccc2ccccc12.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
LogP7.32
Rot. Bonds11

About 1-dodecylisoquinoline;hydroiodide

1-dodecylisoquinoline;hydroiodide (PubChem CID 173144441) has the molecular formula C21H32IN and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-dodecylisoquinoline;hydroiodide.

Molecular Properties

Compound Name1-dodecylisoquinoline;hydroiodide
PubChem CID173144441
Molecular FormulaC21H32IN
Molecular Weight425.40 g/mol
Exact Mass425.16
IUPAC Name1-dodecylisoquinoline;hydroiodide
SMILESCCCCCCCCCCCCc1nccc2ccccc12.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
XLogP7.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-isoquinolin-1-ylbutan-1-amine
CID 57124136
1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline
CID 174810183
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
1-(2-methylbutyl)isoquinoline;hydroiodide
CID 173406733
4-chloro-3-octylisoquinoline
CID 135041207
1-(2-chloroethyl)isoquinoline
CID 67627404
2-octylpyridin-3-amine
CID 23131469
heptane;phenanthrene
CID 157482146
2-(1-hexylisoquinolin-5-yl)acetonitrile
CID 20533917
1-(4-cyclohexylbutyl)isoquinoline
CID 162400552
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-tetradecylnaphthalene
CID 14402128

Frequently Asked Questions

What is the IUPAC name of 1-dodecylisoquinoline;hydroiodide?
The IUPAC name of 1-dodecylisoquinoline;hydroiodide (CID 173144441) is 1-dodecylisoquinoline;hydroiodide.
What is the SMILES notation for 1-dodecylisoquinoline;hydroiodide?
The canonical SMILES for 1-dodecylisoquinoline;hydroiodide is CCCCCCCCCCCCc1nccc2ccccc12.I.
What is the InChIKey of 1-dodecylisoquinoline;hydroiodide?
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-dodecylisoquinoline;hydroiodide?
1-dodecylisoquinoline;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylisoquinoline;hydroiodide is sourced from PubChem (CID 173144441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).