3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H35IN4O — CID 109381605

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H34N4O.HI/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15;/h13-15H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyPXRYKMRVOZFKAS-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.27
Rot. Bonds7

About 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381605) has the molecular formula C16H35IN4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381605
Molecular FormulaC16H35IN4O
Molecular Weight426.39 g/mol
Exact Mass426.19
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H34N4O.HI/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15;/h13-15H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyPXRYKMRVOZFKAS-UHFFFAOYSA-N
XLogP2.27
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381605) is 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PXRYKMRVOZFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O.HI/c1-13(2)20(14(3)4)9-8-18-16(17-5)19(6)11-15-7-10-21-12-15;/h13-15H,7-12H2,1-6H3,(H,17,18);1H.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 426.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).