2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H32IN3O — CID 109381997

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15;/h7,16H,3-6,8-14H2,1-2H3,(H,18,19);1H
InChIKeyKOSZBJPKZTWFBC-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381997) has the molecular formula C17H32IN3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381997
Molecular FormulaC17H32IN3O
Molecular Weight421.37 g/mol
Exact Mass421.16
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O.HI/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15;/h7,16H,3-6,8-14H2,1-2H3,(H,18,19);1H
InChIKeyKOSZBJPKZTWFBC-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381997) is 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KOSZBJPKZTWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.HI/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15;/h7,16H,3-6,8-14H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).