bis(quinolin-1-ium-8-ol);sulfate

C18H16N2O6S — CID 8639

IUPACbis(quinolin-1-ium-8-ol);sulfate
SMILESO=S(=O)([O-])[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)
InChIKeyYYVFXSYQSOZCOQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.38
Rot. Bonds

About bis(quinolin-1-ium-8-ol);sulfate

bis(quinolin-1-ium-8-ol);sulfate (PubChem CID 8639) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is bis(quinolin-1-ium-8-ol);sulfate.

Molecular Properties

Compound Namebis(quinolin-1-ium-8-ol);sulfate
PubChem CID8639
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namebis(quinolin-1-ium-8-ol);sulfate
SMILESO=S(=O)([O-])[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)
InChIKeyYYVFXSYQSOZCOQ-UHFFFAOYSA-N
XLogP1.38
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

lithium quinolin-1-ium-8-ol
CID 166010386
phthalate;bis(quinolin-1-ium-8-ol)
CID 163359214
quinolin-1-ium sulfamate
CID 11680206
5,7-dimethylquinolin-1-ium-8-ol;hydrogen sulfate
CID 139085053
trihydroxy(quinolin-1-ium-8-yl)boranuide
CID 122385119
methanesulfonate;quinolin-1-ium
CID 11521445
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinoline;trifluoromethanesulfonate
CID 139137626
dipotassium;naphthalene;sulfate
CID 159561982
calcium;naphthalene;sulfate
CID 158920591
dipotassium;quinolin-8-ol;sulfate
CID 24820574
beryllium 5-naphthalen-1-ylquinolin-1-ium-8-olate
CID 20606751
thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
CID 157126773

Frequently Asked Questions

What is the IUPAC name of bis(quinolin-1-ium-8-ol);sulfate?
The IUPAC name of bis(quinolin-1-ium-8-ol);sulfate (CID 8639) is bis(quinolin-1-ium-8-ol);sulfate.
What is the SMILES notation for bis(quinolin-1-ium-8-ol);sulfate?
The canonical SMILES for bis(quinolin-1-ium-8-ol);sulfate is O=S(=O)([O-])[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12.
What is the InChIKey of bis(quinolin-1-ium-8-ol);sulfate?
The InChIKey is YYVFXSYQSOZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4).
What are the key properties of bis(quinolin-1-ium-8-ol);sulfate?
bis(quinolin-1-ium-8-ol);sulfate has a molecular weight of 388.40 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(quinolin-1-ium-8-ol);sulfate is sourced from PubChem (CID 8639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).