N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide

C21H27I2N3O2 — CID 131876741

IUPACN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide
SMILESCCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I.I
InChIInChI=1S/C21H25N3O2.2HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;2*1H
InChIKeyGXGCPXQXYLDBJH-UHFFFAOYSA-N
MW607.27 g/mol
LogP5.21
Rot. Bonds9

About N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide

N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide (PubChem CID 131876741) has the molecular formula C21H27I2N3O2 and a molecular weight of 607.27 g/mol. Its IUPAC name is N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide.

Molecular Properties

Compound NameN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide
PubChem CID131876741
Molecular FormulaC21H27I2N3O2
Molecular Weight607.27 g/mol
Exact Mass607.02
IUPAC NameN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide
SMILESCCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I.I
InChIInChI=1S/C21H25N3O2.2HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;2*1H
InChIKeyGXGCPXQXYLDBJH-UHFFFAOYSA-N
XLogP5.21
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.27
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide?
The IUPAC name of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide (CID 131876741) is N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide.
What is the SMILES notation for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide?
The canonical SMILES for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide is CCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I.I.
What is the InChIKey of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide?
The InChIKey is GXGCPXQXYLDBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;2*1H.
What are the key properties of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide?
N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide has a molecular weight of 607.27 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide is sourced from PubChem (CID 131876741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).