1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide

C15H21IN4O — CID 111123465

IUPAC1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOc1cccc2cccnc12.I
InChIInChI=1S/C15H20N4O.HI/c1-16-15(17-2)19-10-5-11-20-13-8-3-6-12-7-4-9-18-14(12)13;/h3-4,6-9H,5,10-11H2,1-2H3,(H2,16,17,19);1H
InChIKeyWKQQFKPRXGDGLP-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.42
Rot. Bonds5

About 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide

1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide (PubChem CID 111123465) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide
PubChem CID111123465
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOc1cccc2cccnc12.I
InChIInChI=1S/C15H20N4O.HI/c1-16-15(17-2)19-10-5-11-20-13-8-3-6-12-7-4-9-18-14(12)13;/h3-4,6-9H,5,10-11H2,1-2H3,(H2,16,17,19);1H
InChIKeyWKQQFKPRXGDGLP-UHFFFAOYSA-N
XLogP2.42
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide (CID 111123465) is 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide is C/N=C(\NC)NCCCOc1cccc2cccnc12.I.
What is the InChIKey of 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide?
The InChIKey is WKQQFKPRXGDGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-16-15(17-2)19-10-5-11-20-13-8-3-6-12-7-4-9-18-14(12)13;/h3-4,6-9H,5,10-11H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide?
1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-quinolin-8-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).