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

C19H27N2O2+ — CID 73370015

IUPAC3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCC(C)CC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N2O2/c1-14(2)12-13-20-17-11-7-6-10-16(17)18(22)21(19(20)23)15-8-4-3-5-9-15/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3/q+1
InChIKeySUFLCBRIEZTDDS-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.52
Rot. Bonds4

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

3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370015) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370015
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione
SMILESCC(C)CC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N2O2/c1-14(2)12-13-20-17-11-7-6-10-16(17)18(22)21(19(20)23)15-8-4-3-5-9-15/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3/q+1
InChIKeySUFLCBRIEZTDDS-UHFFFAOYSA-N
XLogP3.52
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
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-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione (CID 73370015) is 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione is CC(C)CC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is SUFLCBRIEZTDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O2/c1-14(2)12-13-20-17-11-7-6-10-16(17)18(22)21(19(20)23)15-8-4-3-5-9-15/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3/q+1.
What are the key properties of 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione?
3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 315.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).