3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide

C17H36IN3O — CID 109483164

IUPAC3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCCCCOC)NCC.I
InChIInChI=1S/C17H35N3O.HI/c1-5-7-8-9-12-15-20(3)17(18-6-2)19-14-11-10-13-16-21-4;/h5H,1,6-16H2,2-4H3,(H,18,19);1H
InChIKeySDRSOTGYDQNVDS-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.06
Rot. Bonds13

About 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide

3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide (PubChem CID 109483164) has the molecular formula C17H36IN3O and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
PubChem CID109483164
Molecular FormulaC17H36IN3O
Molecular Weight425.40 g/mol
Exact Mass425.19
IUPAC Name3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCCCCOC)NCC.I
InChIInChI=1S/C17H35N3O.HI/c1-5-7-8-9-12-15-20(3)17(18-6-2)19-14-11-10-13-16-21-4;/h5H,1,6-16H2,2-4H3,(H,18,19);1H
InChIKeySDRSOTGYDQNVDS-UHFFFAOYSA-N
XLogP4.06
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.06
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
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 109483106
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
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
3-[3-(Cyclopropylmethoxy)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483256
3-[3-(Cyclopropylmethoxy)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483257
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 109483284
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 109483285

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide (CID 109483164) is 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\CCCCCOC)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide?
The InChIKey is SDRSOTGYDQNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O.HI/c1-5-7-8-9-12-15-20(3)17(18-6-2)19-14-11-10-13-16-21-4;/h5H,1,6-16H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 4.06, 13 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-(5-methoxypentyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).