1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C14H28IN3 — CID 111075406

IUPAC1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCCCCC1.I
InChIInChI=1S/C14H27N3.HI/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13;/h13H,1,3-11H2,2H3,(H3,15,16,17);1H
InChIKeyZABCYMMEVASEJY-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.45
Rot. Bonds4

About 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111075406) has the molecular formula C14H28IN3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111075406
Molecular FormulaC14H28IN3
Molecular Weight365.30 g/mol
Exact Mass365.13
IUPAC Name1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCC1CCCCCCC1.I
InChIInChI=1S/C14H27N3.HI/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13;/h13H,1,3-11H2,2H3,(H3,15,16,17);1H
InChIKeyZABCYMMEVASEJY-UHFFFAOYSA-N
XLogP3.45
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.45
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-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111075406) is 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCC1CCCCCCC1.I.
What is the InChIKey of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is ZABCYMMEVASEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3.HI/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13;/h13H,1,3-11H2,2H3,(H3,15,16,17);1H.
What are the key properties of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 365.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111075406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).