3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide

C16H34IN3O2 — CID 109483630

IUPAC3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCOCCOC)NCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-7-8-9-10-12-19(3)16(17-6-2)18-11-13-21-15-14-20-4;/h5H,1,6-15H2,2-4H3,(H,17,18);1H
InChIKeyHTNXKLQRJIQHEL-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.91
Rot. Bonds13

About 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide

3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 109483630) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
PubChem CID109483630
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Name3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCOCCOC)NCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-7-8-9-10-12-19(3)16(17-6-2)18-11-13-21-15-14-20-4;/h5H,1,6-15H2,2-4H3,(H,17,18);1H
InChIKeyHTNXKLQRJIQHEL-UHFFFAOYSA-N
XLogP2.91
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.91
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-(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-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 109482936
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
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109483107
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide (CID 109483630) is 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\CCOCCOC)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is HTNXKLQRJIQHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-5-7-8-9-10-12-19(3)16(17-6-2)18-11-13-21-15-14-20-4;/h5H,1,6-15H2,2-4H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 427.37 g/mol, XLogP of 2.91, 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-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).