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

C17H35N3O — CID 109483165

IUPAC3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CCCCCOC)NCC
InChIInChI=1S/C17H35N3O/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)
InChIKeyCKDFWGMPUAEKDD-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.45
Rot. Bonds13

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

3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine (PubChem CID 109483165) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
PubChem CID109483165
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CCCCCOC)NCC
InChIInChI=1S/C17H35N3O/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)
InChIKeyCKDFWGMPUAEKDD-UHFFFAOYSA-N
XLogP3.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.45
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine (CID 109483165) is 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine is C=CCCCCCN(C)/C(=N\CCCCCOC)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine?
The InChIKey is CKDFWGMPUAEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/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).
What are the key properties of 3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine?
3-ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine has a molecular weight of 297.49 g/mol, XLogP of 3.45, 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 is sourced from PubChem (CID 109483165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).