1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide

C13H26IN3O2 — CID 86782621

IUPAC1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCC1COC2(CCC(C)CC2)O1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10-4-6-13(7-5-10)17-9-11(18-13)8-16-12(14-2)15-3;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyZNVLPADCUUOCAR-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.72
Rot. Bonds2

About 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 86782621) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide
PubChem CID86782621
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Name1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCC1COC2(CCC(C)CC2)O1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10-4-6-13(7-5-10)17-9-11(18-13)8-16-12(14-2)15-3;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyZNVLPADCUUOCAR-UHFFFAOYSA-N
XLogP1.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
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'}

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Related Compounds

N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034702
1-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-prop-2-enylurea
CID 97337864
3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
CID 122009247
1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
CID 97338163
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110035184
(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
CID 97338610
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide
CID 110036177
(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 55263052
2-butoxy-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]acetamide
CID 97338626
N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]pyrimidin-2-amine
CID 75446395
4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
3-methyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 75446722

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide (CID 86782621) is 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NC)NCC1COC2(CCC(C)CC2)O1.I.
What is the InChIKey of 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZNVLPADCUUOCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-10-4-6-13(7-5-10)17-9-11(18-13)8-16-12(14-2)15-3;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).