3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H40IN3O2 — CID 109483088

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCOCC1CCOCC1)NCC.I
InChIInChI=1S/C20H39N3O2.HI/c1-4-6-7-8-9-14-23(3)20(21-5-2)22-13-10-15-25-18-19-11-16-24-17-12-19;/h4,19H,1,5-18H2,2-3H3,(H,21,22);1H
InChIKeyFUIVZIIUTCHTCP-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.08
Rot. Bonds13

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 109483088) has the molecular formula C20H40IN3O2 and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID109483088
Molecular FormulaC20H40IN3O2
Molecular Weight481.46 g/mol
Exact Mass481.22
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CCCOCC1CCOCC1)NCC.I
InChIInChI=1S/C20H39N3O2.HI/c1-4-6-7-8-9-14-23(3)20(21-5-2)22-13-10-15-25-18-19-11-16-24-17-12-19;/h4,19H,1,5-18H2,2-3H3,(H,21,22);1H
InChIKeyFUIVZIIUTCHTCP-UHFFFAOYSA-N
XLogP4.08
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.08
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-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 109483088) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CCCOCC1CCOCC1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FUIVZIIUTCHTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2.HI/c1-4-6-7-8-9-14-23(3)20(21-5-2)22-13-10-15-25-18-19-11-16-24-17-12-19;/h4,19H,1,5-18H2,2-3H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 481.46 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).