N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

C18H39IN4 — CID 111740191

IUPACN'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H38N4.HI/c1-6-19-17(22-15-12-18(2,3)16-22)20-13-10-8-7-9-11-14-21(4)5;/h6-16H2,1-5H3,(H,19,20);1H
InChIKeyHEXFFDFIUUJECD-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.81
Rot. Bonds9

About N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740191) has the molecular formula C18H39IN4 and a molecular weight of 438.44 g/mol. Its IUPAC name is N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740191
Molecular FormulaC18H39IN4
Molecular Weight438.44 g/mol
Exact Mass438.22
IUPAC NameN'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H38N4.HI/c1-6-19-17(22-15-12-18(2,3)16-22)20-13-10-8-7-9-11-14-21(4)5;/h6-16H2,1-5H3,(H,19,20);1H
InChIKeyHEXFFDFIUUJECD-UHFFFAOYSA-N
XLogP3.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.81
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'}

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Related Compounds

methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738153
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738961
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111740430
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738921

Frequently Asked Questions

What is the IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111740191) is N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)N1CCC(C)(C)C1.I.
What is the InChIKey of N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HEXFFDFIUUJECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4.HI/c1-6-19-17(22-15-12-18(2,3)16-22)20-13-10-8-7-9-11-14-21(4)5;/h6-16H2,1-5H3,(H,19,20);1H.
What are the key properties of N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 438.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).