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

C18H39IN4O — CID 109483384

IUPAC3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC.I
InChIInChI=1S/C18H38N4O.HI/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5;/h7,17H,1,8-16H2,2-6H3,(H,19,20);1H
InChIKeyNCQVFZIVGKDFQN-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.21
Rot. Bonds13

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

3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483384) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483384
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC.I
InChIInChI=1S/C18H38N4O.HI/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5;/h7,17H,1,8-16H2,2-6H3,(H,19,20);1H
InChIKeyNCQVFZIVGKDFQN-UHFFFAOYSA-N
XLogP3.21
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483384) is 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC.I.
What is the InChIKey of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NCQVFZIVGKDFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5;/h7,17H,1,8-16H2,2-6H3,(H,19,20);1H.
What are the key properties of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).