2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide

C14H26IN3O2 — CID 120822881

IUPAC2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1CCC2(CCOCC2)C1O.I
InChIInChI=1S/C14H25N3O2.HI/c1-2-7-16-13(15)17-10-11-3-4-14(12(11)18)5-8-19-9-6-14;/h2,11-12,18H,1,3-10H2,(H3,15,16,17);1H
InChIKeyWMTOTAQNAYZVGK-UHFFFAOYSA-N
MW395.29 g/mol
LogP1.26
Rot. Bonds4

About 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide

2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 120822881) has the molecular formula C14H26IN3O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID120822881
Molecular FormulaC14H26IN3O2
Molecular Weight395.29 g/mol
Exact Mass395.11
IUPAC Name2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1CCC2(CCOCC2)C1O.I
InChIInChI=1S/C14H25N3O2.HI/c1-2-7-16-13(15)17-10-11-3-4-14(12(11)18)5-8-19-9-6-14;/h2,11-12,18H,1,3-10H2,(H3,15,16,17);1H
InChIKeyWMTOTAQNAYZVGK-UHFFFAOYSA-N
XLogP1.26
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide (CID 120822881) is 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC1CCC2(CCOCC2)C1O.I.
What is the InChIKey of 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is WMTOTAQNAYZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.HI/c1-2-7-16-13(15)17-10-11-3-4-14(12(11)18)5-8-19-9-6-14;/h2,11-12,18H,1,3-10H2,(H3,15,16,17);1H.
What are the key properties of 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 395.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-8-oxaspiro[4.5]decan-3-yl)methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 120822881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).