1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride

C13H13Cl2N3 — CID 23499199

IUPAC1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride
SMILESCl.Cl.c1ccc2c(Cc3cnc[nH]3)nccc2c1
InChIInChI=1S/C13H11N3.2ClH/c1-2-4-12-10(3-1)5-6-15-13(12)7-11-8-14-9-16-11;;/h1-6,8-9H,7H2,(H,14,16);2*1H
InChIKeyXKFTYJKGVAZPPJ-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.39
Rot. Bonds2

About 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride

1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride (PubChem CID 23499199) has the molecular formula C13H13Cl2N3 and a molecular weight of 282.17 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride
PubChem CID23499199
Molecular FormulaC13H13Cl2N3
Molecular Weight282.17 g/mol
Exact Mass281.05
IUPAC Name1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride
SMILESCl.Cl.c1ccc2c(Cc3cnc[nH]3)nccc2c1
InChIInChI=1S/C13H11N3.2ClH/c1-2-4-12-10(3-1)5-6-15-13(12)7-11-8-14-9-16-11;;/h1-6,8-9H,7H2,(H,14,16);2*1H
InChIKeyXKFTYJKGVAZPPJ-UHFFFAOYSA-N
XLogP3.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
CID 23631798
1-(1H-indol-3-ylmethyl)isoquinoline
CID 24973276
1-benzylisoquinoline;1H-pyrrole
CID 175525333
1-[1-(1H-imidazol-5-yl)ethyl]isoquinoline
CID 59751466
1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-(2-chloroethyl)isoquinoline
CID 67627404
4-isoquinolin-1-ylbutan-1-amine
CID 57124136
1-(1H-imidazol-5-ylmethyl)-9H-carbazole
CID 142626876
1-[(3,5-dimethoxyphenyl)methyl]isoquinoline
CID 13463308
1-dodecylisoquinoline;hydroiodide
CID 173144441
1-[6-[[bis(isoquinolin-1-ylmethyl)amino]methyl]-2-pyridinyl]-N,N-bis(isoquinolin-1-ylmethyl)methanamine
CID 132569312

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride (CID 23499199) is 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride is Cl.Cl.c1ccc2c(Cc3cnc[nH]3)nccc2c1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride?
The InChIKey is XKFTYJKGVAZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.2ClH/c1-2-4-12-10(3-1)5-6-15-13(12)7-11-8-14-9-16-11;;/h1-6,8-9H,7H2,(H,14,16);2*1H.
What are the key properties of 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride?
1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride has a molecular weight of 282.17 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)isoquinoline;dihydrochloride is sourced from PubChem (CID 23499199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).