5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

C21H17N3O — CID 122226628

IUPAC5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2cccc3ccccc23)C2=NCCCN2c2ccccc21
InChIInChI=1S/C21H17N3O/c25-24-19-12-4-3-11-18(19)23-14-6-13-22-21(23)20(24)17-10-5-8-15-7-1-2-9-16(15)17/h1-5,7-12H,6,13-14H2
InChIKeyBEBCGJFASPNAMT-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.09
Rot. Bonds1

About 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 122226628) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID122226628
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2cccc3ccccc23)C2=NCCCN2c2ccccc21
InChIInChI=1S/C21H17N3O/c25-24-19-12-4-3-11-18(19)23-14-6-13-22-21(23)20(24)17-10-5-8-15-7-1-2-9-16(15)17/h1-5,7-12H,6,13-14H2
InChIKeyBEBCGJFASPNAMT-UHFFFAOYSA-N
XLogP4.09
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 122226628) is 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is [O-][N+]1=C(c2cccc3ccccc23)C2=NCCCN2c2ccccc21.
What is the InChIKey of 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is BEBCGJFASPNAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c25-24-19-12-4-3-11-18(19)23-14-6-13-22-21(23)20(24)17-10-5-8-15-7-1-2-9-16(15)17/h1-5,7-12H,6,13-14H2.
What are the key properties of 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 327.39 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-yl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 122226628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).