2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide

C14H32IN3O3 — CID 75532515

IUPAC2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(/NCCCCOC)NCCOC.I
InChIInChI=1S/C14H31N3O3.HI/c1-4-20-12-7-9-16-14(17-10-13-19-3)15-8-5-6-11-18-2;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyVPHMHPRQJIRMGO-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.64
Rot. Bonds13

About 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide

2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 75532515) has the molecular formula C14H32IN3O3 and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID75532515
Molecular FormulaC14H32IN3O3
Molecular Weight417.33 g/mol
Exact Mass417.15
IUPAC Name2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(/NCCCCOC)NCCOC.I
InChIInChI=1S/C14H31N3O3.HI/c1-4-20-12-7-9-16-14(17-10-13-19-3)15-8-5-6-11-18-2;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyVPHMHPRQJIRMGO-UHFFFAOYSA-N
XLogP1.64
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide (CID 75532515) is 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide is CCOCCC/N=C(/NCCCCOC)NCCOC.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VPHMHPRQJIRMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3.HI/c1-4-20-12-7-9-16-14(17-10-13-19-3)15-8-5-6-11-18-2;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 417.33 g/mol, XLogP of 1.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 75532515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).