1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione

C18H25N2O2+ — CID 73370013

IUPAC1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C18H25N2O2/c1-2-3-13-19-16-12-8-7-11-15(16)17(21)20(18(19)22)14-9-5-4-6-10-14/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/q+1
InChIKeyMGIWURDGHHHTGV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.28
Rot. Bonds4

About 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione

1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370013) has the molecular formula C18H25N2O2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370013
Molecular FormulaC18H25N2O2+
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C18H25N2O2/c1-2-3-13-19-16-12-8-7-11-15(16)17(21)20(18(19)22)14-9-5-4-6-10-14/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/q+1
InChIKeyMGIWURDGHHHTGV-UHFFFAOYSA-N
XLogP3.28
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.28
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 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione (CID 73370013) is 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione is CCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is MGIWURDGHHHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O2/c1-2-3-13-19-16-12-8-7-11-15(16)17(21)20(18(19)22)14-9-5-4-6-10-14/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/q+1.
What are the key properties of 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 301.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).