1-propan-2-ylquinolin-1-ium-3,4-diol

C12H14NO2+ — CID 140636937

IUPAC1-propan-2-ylquinolin-1-ium-3,4-diol
SMILESCC(C)[n+]1cc(O)c(O)c2ccccc21
InChIInChI=1S/C12H13NO2/c1-8(2)13-7-11(14)12(15)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3/p+1
InChIKeyLLWXLBFWFVGTFQ-UHFFFAOYSA-O
MW204.25 g/mol
LogP2.12
Rot. Bonds1

About 1-propan-2-ylquinolin-1-ium-3,4-diol

1-propan-2-ylquinolin-1-ium-3,4-diol (PubChem CID 140636937) has the molecular formula C12H14NO2+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-propan-2-ylquinolin-1-ium-3,4-diol.

Molecular Properties

Compound Name1-propan-2-ylquinolin-1-ium-3,4-diol
PubChem CID140636937
Molecular FormulaC12H14NO2+
Molecular Weight204.25 g/mol
Exact Mass204.10
IUPAC Name1-propan-2-ylquinolin-1-ium-3,4-diol
SMILESCC(C)[n+]1cc(O)c(O)c2ccccc21
InChIInChI=1S/C12H13NO2/c1-8(2)13-7-11(14)12(15)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3/p+1
InChIKeyLLWXLBFWFVGTFQ-UHFFFAOYSA-O
XLogP2.12
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropane;naphthalene-1,4-diol
CID 144756444
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-6,7-diol
CID 140639226
2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
CID 118460306
(1S)-1-phenylethanol
CID 157125626
1-[(1S)-1-hydroxyethyl]naphthalen-2-ol
CID 95420538
benzene-1,2-diol;propan-2-ol
CID 144664669
9-chloro-10-propan-2-ylacridin-10-ium
CID 90900472
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol
CID 140639245
azane;(1R)-1-phenylethanol
CID 126646564
5-methylphenanthridin-5-ium-8,9-diol
CID 12831238
carbanide;(1R)-1-phenylethanol;zinc
CID 177390370
3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium
CID 155615473

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylquinolin-1-ium-3,4-diol?
The IUPAC name of 1-propan-2-ylquinolin-1-ium-3,4-diol (CID 140636937) is 1-propan-2-ylquinolin-1-ium-3,4-diol.
What is the SMILES notation for 1-propan-2-ylquinolin-1-ium-3,4-diol?
The canonical SMILES for 1-propan-2-ylquinolin-1-ium-3,4-diol is CC(C)[n+]1cc(O)c(O)c2ccccc21.
What is the InChIKey of 1-propan-2-ylquinolin-1-ium-3,4-diol?
The InChIKey is LLWXLBFWFVGTFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO2/c1-8(2)13-7-11(14)12(15)9-5-3-4-6-10(9)13/h3-8,14H,1-2H3/p+1.
What are the key properties of 1-propan-2-ylquinolin-1-ium-3,4-diol?
1-propan-2-ylquinolin-1-ium-3,4-diol has a molecular weight of 204.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylquinolin-1-ium-3,4-diol is sourced from PubChem (CID 140636937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).