1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide

C12H28IN3O — CID 110974946

IUPAC1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CCCOC)NCC.I
InChIInChI=1S/C12H27N3O.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyOQAKFHVYMFIBHC-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.39
Rot. Bonds9

About 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide

1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide (PubChem CID 110974946) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide
PubChem CID110974946
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CCCOC)NCC.I
InChIInChI=1S/C12H27N3O.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H
InChIKeyOQAKFHVYMFIBHC-UHFFFAOYSA-N
XLogP2.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide (CID 110974946) is 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CCCOC)NCC.I.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide?
The InChIKey is OQAKFHVYMFIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-4-6-7-9-14-12(13-5-2)15-10-8-11-16-3;/h4-11H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide?
1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 110974946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).