1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C20H40IN5O — CID 109483228

IUPAC1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C20H39N5O.HI/c1-6-7-8-9-10-15-24(5)20(21-2)22-14-12-17-25-16-11-13-18(25)19(26)23(3)4;/h6,18H,1,7-17H2,2-5H3,(H,21,22);1H
InChIKeyKADUWQOSCDFKJS-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.80
Rot. Bonds11

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

1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 109483228) has the molecular formula C20H40IN5O and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID109483228
Molecular FormulaC20H40IN5O
Molecular Weight493.48 g/mol
Exact Mass493.23
IUPAC Name1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCCN1CCCC1C(=O)N(C)C.I
InChIInChI=1S/C20H39N5O.HI/c1-6-7-8-9-10-15-24(5)20(21-2)22-14-12-17-25-16-11-13-18(25)19(26)23(3)4;/h6,18H,1,7-17H2,2-5H3,(H,21,22);1H
InChIKeyKADUWQOSCDFKJS-UHFFFAOYSA-N
XLogP2.80
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.80
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
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;hydroiodide
CID 109483700
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-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 109483228) is 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCCN1CCCC1C(=O)N(C)C.I.
What is the InChIKey of 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is KADUWQOSCDFKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O.HI/c1-6-7-8-9-10-15-24(5)20(21-2)22-14-12-17-25-16-11-13-18(25)19(26)23(3)4;/h6,18H,1,7-17H2,2-5H3,(H,21,22);1H.
What are the key properties of 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 493.48 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 109483228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).