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

C19H27N2O2+ — CID 73370014

IUPAC3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N2O2/c1-2-3-9-14-20-17-13-8-7-12-16(17)18(22)21(19(20)23)15-10-5-4-6-11-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3/q+1
InChIKeyMEPZWMKHDIHLAV-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.67
Rot. Bonds5

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

3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370014) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370014
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N2O2/c1-2-3-9-14-20-17-13-8-7-12-16(17)18(22)21(19(20)23)15-10-5-4-6-11-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3/q+1
InChIKeyMEPZWMKHDIHLAV-UHFFFAOYSA-N
XLogP3.67
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione (CID 73370014) is 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione is CCCCC[N+]1=C2C=CC=CC2C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is MEPZWMKHDIHLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O2/c1-2-3-9-14-20-17-13-8-7-12-16(17)18(22)21(19(20)23)15-10-5-4-6-11-15/h7-8,12-13,15-16H,2-6,9-11,14H2,1H3/q+1.
What are the key properties of 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione?
3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 315.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-pentyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).