N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C22H29IN6S — CID 111492295

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCc1cccs1)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N6S.HI/c1-2-21-26-25-17-28(21)14-12-24-22(23-11-9-20-8-5-15-29-20)27-13-10-18-6-3-4-7-19(18)16-27;/h3-8,15,17H,2,9-14,16H2,1H3,(H,23,24);1H
InChIKeyOAPMJRYVXUTSEO-UHFFFAOYSA-N
MW536.49 g/mol
LogP3.77
Rot. Bonds7

About N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111492295) has the molecular formula C22H29IN6S and a molecular weight of 536.49 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111492295
Molecular FormulaC22H29IN6S
Molecular Weight536.49 g/mol
Exact Mass536.12
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCc1cccs1)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N6S.HI/c1-2-21-26-25-17-28(21)14-12-24-22(23-11-9-20-8-5-15-29-20)27-13-10-18-6-3-4-7-19(18)16-27;/h3-8,15,17H,2,9-14,16H2,1H3,(H,23,24);1H
InChIKeyOAPMJRYVXUTSEO-UHFFFAOYSA-N
XLogP3.77
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492296
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700759
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111510907
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111513839
ethyl 1-[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511113
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495421
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495267
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946868

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111492295) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCc1nncn1CCN/C(=N\CCc1cccs1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is OAPMJRYVXUTSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S.HI/c1-2-21-26-25-17-28(21)14-12-24-22(23-11-9-20-8-5-15-29-20)27-13-10-18-6-3-4-7-19(18)16-27;/h3-8,15,17H,2,9-14,16H2,1H3,(H,23,24);1H.
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 536.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111492295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).