2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione

C16H20IN4O4+ — CID 18929954

IUPAC2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
SMILESC[N+](C)(C)CCO.O=c1[nH][nH]c(=O)c2c(=O)c3ccc(I)cc3[nH]c12
InChIInChI=1S/C11H6IN3O3.C5H14NO/c12-4-1-2-5-6(3-4)13-8-7(9(5)16)10(17)14-15-11(8)18;1-6(2,3)4-5-7/h1-3H,(H,13,16)(H,14,17)(H,15,18);7H,4-5H2,1-3H3/q;+1
InChIKeyOEMNWFPLBGBDLW-UHFFFAOYSA-N
MW459.26 g/mol
LogP0.35
Rot. Bonds2

About 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione

2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 18929954) has the molecular formula C16H20IN4O4+ and a molecular weight of 459.26 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID18929954
Molecular FormulaC16H20IN4O4+
Molecular Weight459.26 g/mol
Exact Mass459.05
IUPAC Name2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
SMILESC[N+](C)(C)CCO.O=c1[nH][nH]c(=O)c2c(=O)c3ccc(I)cc3[nH]c12
InChIInChI=1S/C11H6IN3O3.C5H14NO/c12-4-1-2-5-6(3-4)13-8-7(9(5)16)10(17)14-15-11(8)18;1-6(2,3)4-5-7/h1-3H,(H,13,16)(H,14,17)(H,15,18);7H,4-5H2,1-3H3/q;+1
InChIKeyOEMNWFPLBGBDLW-UHFFFAOYSA-N
XLogP0.35
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione (CID 18929954) is 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione is C[N+](C)(C)CCO.O=c1[nH][nH]c(=O)c2c(=O)c3ccc(I)cc3[nH]c12.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is OEMNWFPLBGBDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN3O3.C5H14NO/c12-4-1-2-5-6(3-4)13-8-7(9(5)16)10(17)14-15-11(8)18;1-6(2,3)4-5-7/h1-3H,(H,13,16)(H,14,17)(H,15,18);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione?
2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 459.26 g/mol, XLogP of 0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 18929954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).