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

C17H37IN4O — CID 109385840

IUPAC3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H36N4O.HI/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16;/h14-16H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyZGBYHPHFFJCCNT-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.66
Rot. Bonds8

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

3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385840) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385840
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H36N4O.HI/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16;/h14-16H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyZGBYHPHFFJCCNT-UHFFFAOYSA-N
XLogP2.66
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385840) is 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZGBYHPHFFJCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-14(2)21(15(3)4)10-7-9-19-17(18-5)20(6)12-16-8-11-22-13-16;/h14-16H,7-13H2,1-6H3,(H,18,19);1H.
What are the key properties of 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[di(propan-2-yl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).