2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide

C19H33IN4 — CID 111057599

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1.I
InChIInChI=1S/C19H32N4.HI/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23;/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22);1H
InChIKeyBNPFOZTZQWUGRE-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.54
Rot. Bonds9

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide (PubChem CID 111057599) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
PubChem CID111057599
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1.I
InChIInChI=1S/C19H32N4.HI/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23;/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22);1H
InChIKeyBNPFOZTZQWUGRE-UHFFFAOYSA-N
XLogP3.54
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111055502
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
CID 111057597
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide (CID 111057599) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1.I.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide?
The InChIKey is BNPFOZTZQWUGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23;/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111057599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).