3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol

C19H28N2O2+2 — CID 78578196

IUPAC3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol
SMILESCCCCC[n+]1c(O)[n+](C2CCCCC2)c(O)c2ccccc21
InChIInChI=1S/C19H26N2O2/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/h7-8,12-13,15H,2-6,9-11,14H2,1H3/p+2
InChIKeyXOORYUJZOAUSPF-UHFFFAOYSA-P
MW316.44 g/mol
LogP3.52
Rot. Bonds5

About 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol

3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol (PubChem CID 78578196) has the molecular formula C19H28N2O2+2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol.

Molecular Properties

Compound Name3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol
PubChem CID78578196
Molecular FormulaC19H28N2O2+2
Molecular Weight316.44 g/mol
Exact Mass316.21
IUPAC Name3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol
SMILESCCCCC[n+]1c(O)[n+](C2CCCCC2)c(O)c2ccccc21
InChIInChI=1S/C19H26N2O2/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/h7-8,12-13,15H,2-6,9-11,14H2,1H3/p+2
InChIKeyXOORYUJZOAUSPF-UHFFFAOYSA-P
XLogP3.52
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
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-pentylquinazoline-1,3-diium-2,4-diol?
The IUPAC name of 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol (CID 78578196) is 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol.
What is the SMILES notation for 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol?
The canonical SMILES for 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol is CCCCC[n+]1c(O)[n+](C2CCCCC2)c(O)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol?
The InChIKey is XOORYUJZOAUSPF-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N2O2/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/h7-8,12-13,15H,2-6,9-11,14H2,1H3/p+2.
What are the key properties of 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol?
3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol has a molecular weight of 316.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-pentylquinazoline-1,3-diium-2,4-diol is sourced from PubChem (CID 78578196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).