3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H30IN3O — CID 109381475

IUPAC3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H29N3O.HI/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyJJXYHVBRTVPTNQ-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.58
Rot. Bonds4

About 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381475) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381475
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H29N3O.HI/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyJJXYHVBRTVPTNQ-UHFFFAOYSA-N
XLogP2.58
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381475) is 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JJXYHVBRTVPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H.
What are the key properties of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).