3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C18H38IN5 — CID 109483146

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-5-7-8-9-10-12-21(4)18(19-3)20-11-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyUMJKZIUYGYOJSY-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.50
Rot. Bonds10

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483146) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483146
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C18H37N5.HI/c1-5-7-8-9-10-12-21(4)18(19-3)20-11-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyUMJKZIUYGYOJSY-UHFFFAOYSA-N
XLogP2.50
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.50
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

1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482907
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109482945
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109483012
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483062
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483063
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 109483116
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine
CID 109483117
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483147

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483146) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UMJKZIUYGYOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-5-7-8-9-10-12-21(4)18(19-3)20-11-13-23-16-14-22(6-2)15-17-23;/h5H,1,6-17H2,2-4H3,(H,19,20);1H.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).