3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione

C21H19N2O2+ — CID 78601437

IUPAC3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C21H19N2O2/c1-2-22-20(24)18-12-5-6-13-19(18)23(21(22)25)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13,18H,2,14H2,1H3/q+1
InChIKeyWZYZLKILBWZXJP-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.52
Rot. Bonds3

About 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione

3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 78601437) has the molecular formula C21H19N2O2+ and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
PubChem CID78601437
Molecular FormulaC21H19N2O2+
Molecular Weight331.39 g/mol
Exact Mass331.14
IUPAC Name3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C21H19N2O2/c1-2-22-20(24)18-12-5-6-13-19(18)23(21(22)25)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13,18H,2,14H2,1H3/q+1
InChIKeyWZYZLKILBWZXJP-UHFFFAOYSA-N
XLogP3.52
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione (CID 78601437) is 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione is CCN1C(=O)C2C=CC=CC2=[N+](Cc2cccc3ccccc23)C1=O.
What is the InChIKey of 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is WZYZLKILBWZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O2/c1-2-22-20(24)18-12-5-6-13-19(18)23(21(22)25)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13,18H,2,14H2,1H3/q+1.
What are the key properties of 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione?
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 331.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 78601437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).