1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol

C15H20NO2+ — CID 131972493

IUPAC1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol
SMILESCC(C)c1cc[n+](C(C)C)c2c(O)c(O)ccc12
InChIInChI=1S/C15H19NO2/c1-9(2)11-7-8-16(10(3)4)14-12(11)5-6-13(17)15(14)18/h5-10,18H,1-4H3/p+1
InChIKeyVKOKRIWXRTYPNF-UHFFFAOYSA-O
MW246.33 g/mol
LogP3.24
Rot. Bonds2

About 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol

1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol (PubChem CID 131972493) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol.

Molecular Properties

Compound Name1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol
PubChem CID131972493
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol
SMILESCC(C)c1cc[n+](C(C)C)c2c(O)c(O)ccc12
InChIInChI=1S/C15H19NO2/c1-9(2)11-7-8-16(10(3)4)14-12(11)5-6-13(17)15(14)18/h5-10,18H,1-4H3/p+1
InChIKeyVKOKRIWXRTYPNF-UHFFFAOYSA-O
XLogP3.24
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.24
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 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol?
The IUPAC name of 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol (CID 131972493) is 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol.
What is the SMILES notation for 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol?
The canonical SMILES for 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol is CC(C)c1cc[n+](C(C)C)c2c(O)c(O)ccc12.
What is the InChIKey of 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol?
The InChIKey is VKOKRIWXRTYPNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2/c1-9(2)11-7-8-16(10(3)4)14-12(11)5-6-13(17)15(14)18/h5-10,18H,1-4H3/p+1.
What are the key properties of 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol?
1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol has a molecular weight of 246.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol is sourced from PubChem (CID 131972493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).