N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C16H32IN3 — CID 109442926

IUPACN'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCC(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C16H31N3.HI/c1-13(2)7-6-10-18-16(17-3)19-11-14-8-4-5-9-15(14)12-19;/h13-15H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyVZNUJCVEFUCTLY-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.74
Rot. Bonds4

About N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442926) has the molecular formula C16H32IN3 and a molecular weight of 393.36 g/mol. Its IUPAC name is N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442926
Molecular FormulaC16H32IN3
Molecular Weight393.36 g/mol
Exact Mass393.16
IUPAC NameN'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCC(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C16H31N3.HI/c1-13(2)7-6-10-18-16(17-3)19-11-14-8-4-5-9-15(14)12-19;/h13-15H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyVZNUJCVEFUCTLY-UHFFFAOYSA-N
XLogP3.74
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N'-methyl-N-(3-methylsulfonylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442064
N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442815
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442809
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109441693
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444232
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443286
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443536
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444180
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442474

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442926) is N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCCC(C)C)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is VZNUJCVEFUCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3.HI/c1-13(2)7-6-10-18-16(17-3)19-11-14-8-4-5-9-15(14)12-19;/h13-15H,4-12H2,1-3H3,(H,17,18);1H.
What are the key properties of N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 393.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).