3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C21H33IN4O — CID 109483492

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H32N4O.HI/c1-4-5-6-7-10-14-24(3)21(22-2)23-16-20(26)25-15-13-18-11-8-9-12-19(18)17-25;/h4,8-9,11-12H,1,5-7,10,13-17H2,2-3H3,(H,22,23);1H
InChIKeySNCFQSOUNWPODQ-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.44
Rot. Bonds8

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483492) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483492
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H32N4O.HI/c1-4-5-6-7-10-14-24(3)21(22-2)23-16-20(26)25-15-13-18-11-8-9-12-19(18)17-25;/h4,8-9,11-12H,1,5-7,10,13-17H2,2-3H3,(H,22,23);1H
InChIKeySNCFQSOUNWPODQ-UHFFFAOYSA-N
XLogP3.44
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
CID 111158337
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497151
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293118
1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109483879
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109482972
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385205
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483492) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1.I.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is SNCFQSOUNWPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-4-5-6-7-10-14-24(3)21(22-2)23-16-20(26)25-15-13-18-11-8-9-12-19(18)17-25;/h4,8-9,11-12H,1,5-7,10,13-17H2,2-3H3,(H,22,23);1H.
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).