1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H26IN3 — CID 111081666

IUPAC1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCC(C)C1.I
InChIInChI=1S/C13H25N3.HI/c1-10(2)8-15-13(14)16-9-12-6-4-5-11(3)7-12;/h11-12H,1,4-9H2,2-3H3,(H3,14,15,16);1H
InChIKeyPNESBSUGROAKPE-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.91
Rot. Bonds4

About 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111081666) has the molecular formula C13H26IN3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111081666
Molecular FormulaC13H26IN3
Molecular Weight351.28 g/mol
Exact Mass351.12
IUPAC Name1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCC(C)C1.I
InChIInChI=1S/C13H25N3.HI/c1-10(2)8-15-13(14)16-9-12-6-4-5-11(3)7-12;/h11-12H,1,4-9H2,2-3H3,(H3,14,15,16);1H
InChIKeyPNESBSUGROAKPE-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111081666) is 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCC1CCCC(C)C1.I.
What is the InChIKey of 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is PNESBSUGROAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3.HI/c1-10(2)8-15-13(14)16-9-12-6-4-5-11(3)7-12;/h11-12H,1,4-9H2,2-3H3,(H3,14,15,16);1H.
What are the key properties of 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 351.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylcyclohexyl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111081666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).