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

C18H38IN3O2 — CID 109483548

IUPAC3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC.I
InChIInChI=1S/C18H37N3O2.HI/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyOQGCFNXWHZRXFC-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.69
Rot. Bonds15

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

3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483548) has the molecular formula C18H38IN3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483548
Molecular FormulaC18H38IN3O2
Molecular Weight455.43 g/mol
Exact Mass455.20
IUPAC Name3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC.I
InChIInChI=1S/C18H37N3O2.HI/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2;/h5H,1,6-17H2,2-4H3,(H,19,20);1H
InChIKeyOQGCFNXWHZRXFC-UHFFFAOYSA-N
XLogP3.69
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.69
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'}

Analyze 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109482918
1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 109482919
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109483014
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483046
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483047
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 109483106
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483152
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine
CID 109483153
3-Ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-Ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 109483159
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
CID 109483164
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
CID 109483165

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483548) is 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC.I.
What is the InChIKey of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is OQGCFNXWHZRXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2.HI/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2;/h5H,1,6-17H2,2-4H3,(H,19,20);1H.
What are the key properties of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 3.69, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).