hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium

C16H14N2O4S — CID 10449304

IUPAChydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium
SMILESC[n+]1c2ccccc2c2cc3ccccc3cn21.O=S(=O)([O-])O
InChIInChI=1S/C16H13N2.H2O4S/c1-17-15-9-5-4-8-14(15)16-10-12-6-2-3-7-13(12)11-18(16)17;1-5(2,3)4/h2-11H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyMMHFYCQUEFYRTO-UHFFFAOYSA-M
MW330.37 g/mol
LogP2.07
Rot. Bonds

About hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium

hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium (PubChem CID 10449304) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium.

Molecular Properties

Compound Namehydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium
PubChem CID10449304
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namehydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium
SMILESC[n+]1c2ccccc2c2cc3ccccc3cn21.O=S(=O)([O-])O
InChIInChI=1S/C16H13N2.H2O4S/c1-17-15-9-5-4-8-14(15)16-10-12-6-2-3-7-13(12)11-18(16)17;1-5(2,3)4/h2-11H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyMMHFYCQUEFYRTO-UHFFFAOYSA-M
XLogP2.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium?
The IUPAC name of hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium (CID 10449304) is hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium.
What is the SMILES notation for hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium?
The canonical SMILES for hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium is C[n+]1c2ccccc2c2cc3ccccc3cn21.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium?
The InChIKey is MMHFYCQUEFYRTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N2.H2O4S/c1-17-15-9-5-4-8-14(15)16-10-12-6-2-3-7-13(12)11-18(16)17;1-5(2,3)4/h2-11H,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium?
hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium has a molecular weight of 330.37 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;5-methylindazolo[2,3-b]isoquinolin-5-ium is sourced from PubChem (CID 10449304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).