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

C15H21N2O2+ — CID 73370011

IUPAC3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](CCC(C)C)C1=O
InChIInChI=1S/C15H21N2O2/c1-4-16-14(18)12-7-5-6-8-13(12)17(15(16)19)10-9-11(2)3/h5-8,11-12H,4,9-10H2,1-3H3/q+1
InChIKeyYGHCZPLJMSKXGK-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.21
Rot. Bonds4

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

3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370011) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370011
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=CC=CC2=[N+](CCC(C)C)C1=O
InChIInChI=1S/C15H21N2O2/c1-4-16-14(18)12-7-5-6-8-13(12)17(15(16)19)10-9-11(2)3/h5-8,11-12H,4,9-10H2,1-3H3/q+1
InChIKeyYGHCZPLJMSKXGK-UHFFFAOYSA-N
XLogP2.21
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.21
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-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione (CID 73370011) is 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione is CCN1C(=O)C2C=CC=CC2=[N+](CCC(C)C)C1=O.
What is the InChIKey of 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is YGHCZPLJMSKXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O2/c1-4-16-14(18)12-7-5-6-8-13(12)17(15(16)19)10-9-11(2)3/h5-8,11-12H,4,9-10H2,1-3H3/q+1.
What are the key properties of 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 261.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).