6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol

C14H18NO2+ — CID 131977064

IUPAC6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol
SMILESCCc1cc2ccc[n+](C(C)C)c2c(O)c1O
InChIInChI=1S/C14H17NO2/c1-4-10-8-11-6-5-7-15(9(2)3)12(11)14(17)13(10)16/h5-9,17H,4H2,1-3H3/p+1
InChIKeyIATLUHCGENMKSO-UHFFFAOYSA-O
MW232.30 g/mol
LogP2.68
Rot. Bonds2

About 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol

6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol (PubChem CID 131977064) has the molecular formula C14H18NO2+ and a molecular weight of 232.30 g/mol. Its IUPAC name is 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol.

Molecular Properties

Compound Name6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol
PubChem CID131977064
Molecular FormulaC14H18NO2+
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol
SMILESCCc1cc2ccc[n+](C(C)C)c2c(O)c1O
InChIInChI=1S/C14H17NO2/c1-4-10-8-11-6-5-7-15(9(2)3)12(11)14(17)13(10)16/h5-9,17H,4H2,1-3H3/p+1
InChIKeyIATLUHCGENMKSO-UHFFFAOYSA-O
XLogP2.68
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol?
The IUPAC name of 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol (CID 131977064) is 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol.
What is the SMILES notation for 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol?
The canonical SMILES for 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol is CCc1cc2ccc[n+](C(C)C)c2c(O)c1O.
What is the InChIKey of 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol?
The InChIKey is IATLUHCGENMKSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17NO2/c1-4-10-8-11-6-5-7-15(9(2)3)12(11)14(17)13(10)16/h5-9,17H,4H2,1-3H3/p+1.
What are the key properties of 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol?
6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol has a molecular weight of 232.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol is sourced from PubChem (CID 131977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).