3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C16H34IN3O — CID 109483858

IUPAC3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCOCC.I
InChIInChI=1S/C16H33N3O.HI/c1-5-7-8-9-11-14-19(4)16(17-3)18-13-10-12-15-20-6-2;/h5H,1,6-15H2,2-4H3,(H,17,18);1H
InChIKeyUFKVOQZFOJELSP-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.67
Rot. Bonds12

About 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483858) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483858
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCOCC.I
InChIInChI=1S/C16H33N3O.HI/c1-5-7-8-9-11-14-19(4)16(17-3)18-13-10-12-15-20-6-2;/h5H,1,6-15H2,2-4H3,(H,17,18);1H
InChIKeyUFKVOQZFOJELSP-UHFFFAOYSA-N
XLogP3.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.67
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

1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109482918
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
3-Ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
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
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 109483174
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 109483196

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483858) is 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCCCOCC.I.
What is the InChIKey of 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UFKVOQZFOJELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-5-7-8-9-11-14-19(4)16(17-3)18-13-10-12-15-20-6-2;/h5H,1,6-15H2,2-4H3,(H,17,18);1H.
What are the key properties of 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxybutyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).