N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride

C16H22Cl2IN3O2 — CID 90664667

IUPACN-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1c[nH]c2ccc([125I])cc2c1=O.Cl.Cl
InChIInChI=1S/C16H20IN3O2.2ClH/c1-3-20(4-2)8-7-18-16(22)13-10-19-14-6-5-11(17)9-12(14)15(13)21;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,19,21);2*1H/i17-2;;
InChIKeyOMJWBKGKGQHZNG-GDGRXHIBSA-N
MW484.18 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride

N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride (PubChem CID 90664667) has the molecular formula C16H22Cl2IN3O2 and a molecular weight of 484.18 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride
PubChem CID90664667
Molecular FormulaC16H22Cl2IN3O2
Molecular Weight484.18 g/mol
Exact Mass483.01
IUPAC NameN-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1c[nH]c2ccc([125I])cc2c1=O.Cl.Cl
InChIInChI=1S/C16H20IN3O2.2ClH/c1-3-20(4-2)8-7-18-16(22)13-10-19-14-6-5-11(17)9-12(14)15(13)21;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,19,21);2*1H/i17-2;;
InChIKeyOMJWBKGKGQHZNG-GDGRXHIBSA-N
XLogP3.05
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride 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 N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride (CID 90664667) is N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride is CCN(CC)CCNC(=O)c1c[nH]c2ccc([125I])cc2c1=O.Cl.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride?
The InChIKey is OMJWBKGKGQHZNG-GDGRXHIBSA-N. The full InChI is InChI=1S/C16H20IN3O2.2ClH/c1-3-20(4-2)8-7-18-16(22)13-10-19-14-6-5-11(17)9-12(14)15(13)21;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,19,21);2*1H/i17-2;;.
What are the key properties of N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride?
N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride has a molecular weight of 484.18 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-6-(125I)iodo-4-oxo-1H-quinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 90664667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).