3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C18H35IN4O — CID 109483888

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1=O)NCC.I
InChIInChI=1S/C18H34N4O.HI/c1-4-6-7-8-9-14-21(3)18(19-5-2)20-13-11-16-22-15-10-12-17(22)23;/h4H,1,5-16H2,2-3H3,(H,19,20);1H
InChIKeyPPUCGHCUCAJYOF-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.26
Rot. Bonds11

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109483888) has the molecular formula C18H35IN4O and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109483888
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1=O)NCC.I
InChIInChI=1S/C18H34N4O.HI/c1-4-6-7-8-9-14-21(3)18(19-5-2)20-13-11-16-22-15-10-12-17(22)23;/h4H,1,5-16H2,2-3H3,(H,19,20);1H
InChIKeyPPUCGHCUCAJYOF-UHFFFAOYSA-N
XLogP3.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 109482893
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109482968
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 109482969
N-[2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109482970
N-[2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109482971
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109482998
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-methylpropanamide
CID 109482999
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
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide;hydroiodide
CID 109483048
N-butan-2-yl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109483052

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 109483888) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCCN1CCCC1=O)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PPUCGHCUCAJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-4-6-7-8-9-14-21(3)18(19-5-2)20-13-11-16-22-15-10-12-17(22)23;/h4H,1,5-16H2,2-3H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109483888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).