1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H35IN4O — CID 109381483

IUPAC1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H34N4O.HI/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15;/h14-15H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyQUEXNQFFCFZQTM-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.27
Rot. Bonds8

About 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381483) has the molecular formula C16H35IN4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381483
Molecular FormulaC16H35IN4O
Molecular Weight426.39 g/mol
Exact Mass426.19
IUPAC Name1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H34N4O.HI/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15;/h14-15H,6-13H2,1-5H3,(H,17,18);1H
InChIKeyQUEXNQFFCFZQTM-UHFFFAOYSA-N
XLogP2.27
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': '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'}

Analyze 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381483) is 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QUEXNQFFCFZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O.HI/c1-14(2)19(4)10-7-6-9-18-16(17-3)20(5)12-15-8-11-21-13-15;/h14-15H,6-13H2,1-5H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 426.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).