1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C21H42IN5O — CID 109483700

IUPAC1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC.I
InChIInChI=1S/C21H41N5O.HI/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4;/h6,19H,1,7-18H2,2-5H3,(H,22,23);1H
InChIKeyJIXDQJIJMTYYKJ-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.19
Rot. Bonds12

About 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 109483700) has the molecular formula C21H42IN5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID109483700
Molecular FormulaC21H42IN5O
Molecular Weight507.51 g/mol
Exact Mass507.24
IUPAC Name1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC.I
InChIInChI=1S/C21H41N5O.HI/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4;/h6,19H,1,7-18H2,2-5H3,(H,22,23);1H
InChIKeyJIXDQJIJMTYYKJ-UHFFFAOYSA-N
XLogP3.19
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-Ethyl-1-hept-6-enyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 109483030
3-Ethyl-1-hept-6-enyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 109483031
1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109483228
1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109483229
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109483242
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 109483243
3-Ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483372
3-Ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
CID 109483373
2-[2-(2,5-Dioxoimidazolidin-1-yl)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483572
3-[3-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483594
3-[3-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483595
1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109483701

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 109483700) is 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is C=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC.I.
What is the InChIKey of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is JIXDQJIJMTYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O.HI/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4;/h6,19H,1,7-18H2,2-5H3,(H,22,23);1H.
What are the key properties of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 109483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).