2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C21H23IN4 — CID 111720826

IUPAC2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccc2ccccc12)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H22N4.HI/c22-21(25-19-11-5-8-15-6-1-3-9-17(15)19)24-14-20-18-10-4-2-7-16(18)12-13-23-20;/h2,4-5,7-8,10-13H,1,3,6,9,14H2,(H3,22,24,25);1H
InChIKeyZQQRMGLQAUJZDD-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.66
Rot. Bonds3

About 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111720826) has the molecular formula C21H23IN4 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111720826
Molecular FormulaC21H23IN4
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccc2ccccc12)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H22N4.HI/c22-21(25-19-11-5-8-15-6-1-3-9-17(15)19)24-14-20-18-10-4-2-7-16(18)12-13-23-20;/h2,4-5,7-8,10-13H,1,3,6,9,14H2,(H3,22,24,25);1H
InChIKeyZQQRMGLQAUJZDD-UHFFFAOYSA-N
XLogP4.66
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(quinolin-8-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721553
2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111039294
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 119142337
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 119142380
2-[(4-ethyl-2-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120671939
2-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122098078
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[2-(pyridin-2-ylamino)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142274
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721400
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 120913703
1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 119117968
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111720826) is 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is I.N/C(=N\Cc1nccc2ccccc12)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is ZQQRMGLQAUJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4.HI/c22-21(25-19-11-5-8-15-6-1-3-9-17(15)19)24-14-20-18-10-4-2-7-16(18)12-13-23-20;/h2,4-5,7-8,10-13H,1,3,6,9,14H2,(H3,22,24,25);1H.
What are the key properties of 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 458.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111720826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).