1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

C16H34IN3O — CID 109483526

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCC(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-6-7-8-9-10-12-19(5)16(17-4)18-11-13-20-14-15(2)3;/h6,15H,1,7-14H2,2-5H3,(H,17,18);1H
InChIKeyZYMDGXJZCWDOPR-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.53
Rot. Bonds11

About 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (PubChem CID 109483526) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
PubChem CID109483526
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCC(C)C.I
InChIInChI=1S/C16H33N3O.HI/c1-6-7-8-9-10-12-19(5)16(17-4)18-11-13-20-14-15(2)3;/h6,15H,1,7-14H2,2-5H3,(H,17,18);1H
InChIKeyZYMDGXJZCWDOPR-UHFFFAOYSA-N
XLogP3.53
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.53
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-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109482918
1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 109482919
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
1-Hept-6-enyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109483098
1-Hept-6-enyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,2-dimethylguanidine
CID 109483099
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

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide (CID 109483526) is 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCOCC(C)C.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ZYMDGXJZCWDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-6-7-8-9-10-12-19(5)16(17-4)18-11-13-20-14-15(2)3;/h6,15H,1,7-14H2,2-5H3,(H,17,18);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).