3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide

C16H34IN3O — CID 109483106

IUPAC3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(C)(C)OC)NCC.I
InChIInChI=1S/C16H33N3O.HI/c1-7-9-10-11-12-13-19(5)15(17-8-2)18-14-16(3,4)20-6;/h7H,1,8-14H2,2-6H3,(H,17,18);1H
InChIKeyRDOZBWWQGHWIET-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.67
Rot. Bonds10

About 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide

3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide (PubChem CID 109483106) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
PubChem CID109483106
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(C)(C)OC)NCC.I
InChIInChI=1S/C16H33N3O.HI/c1-7-9-10-11-12-13-19(5)15(17-8-2)18-14-16(3,4)20-6;/h7H,1,8-14H2,2-6H3,(H,17,18);1H
InChIKeyRDOZBWWQGHWIET-UHFFFAOYSA-N
XLogP3.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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

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
1-Hept-6-enyl-3-(2-methoxy-2-methylpropyl)-1,2-dimethylguanidine;hydroiodide
CID 109483076
1-Hept-6-enyl-3-(2-methoxy-2-methylpropyl)-1,2-dimethylguanidine
CID 109483077
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
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
CID 109483164
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
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
3-[4-(Dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483384

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide (CID 109483106) is 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\CC(C)(C)OC)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The InChIKey is RDOZBWWQGHWIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-7-9-10-11-12-13-19(5)15(17-8-2)18-14-16(3,4)20-6;/h7H,1,8-14H2,2-6H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).