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

C16H32IN3O — CID 109483488

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCC1CCCO1.I
InChIInChI=1S/C16H31N3O.HI/c1-4-5-6-7-8-13-19(3)16(17-2)18-12-11-15-10-9-14-20-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyNADYVNHTXREZOF-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.43
Rot. Bonds9

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

1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 109483488) has the molecular formula C16H32IN3O and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID109483488
Molecular FormulaC16H32IN3O
Molecular Weight409.36 g/mol
Exact Mass409.16
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCC1CCCO1.I
InChIInChI=1S/C16H31N3O.HI/c1-4-5-6-7-8-13-19(3)16(17-2)18-12-11-15-10-9-14-20-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyNADYVNHTXREZOF-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.43
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'}

Analyze 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 109483488) is 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCC1CCCO1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NADYVNHTXREZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.HI/c1-4-5-6-7-8-13-19(3)16(17-2)18-12-11-15-10-9-14-20-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 409.36 g/mol, XLogP of 3.43, 9 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-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109483488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).