hydrogen sulfate;methanol;pyridin-1-ium-1-amine

C6H12N2O5S — CID 70436269

IUPAChydrogen sulfate;methanol;pyridin-1-ium-1-amine
SMILESCO.N[n+]1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C5H7N2.CH4O.H2O4S/c6-7-4-2-1-3-5-7;1-2;1-5(2,3)4/h1-5H,6H2;2H,1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyZQPNTCMTWKLEGG-UHFFFAOYSA-M
MW224.24 g/mol
LogP-1.70
Rot. Bonds

About hydrogen sulfate;methanol;pyridin-1-ium-1-amine

hydrogen sulfate;methanol;pyridin-1-ium-1-amine (PubChem CID 70436269) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is hydrogen sulfate;methanol;pyridin-1-ium-1-amine.

Molecular Properties

Compound Namehydrogen sulfate;methanol;pyridin-1-ium-1-amine
PubChem CID70436269
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Namehydrogen sulfate;methanol;pyridin-1-ium-1-amine
SMILESCO.N[n+]1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C5H7N2.CH4O.H2O4S/c6-7-4-2-1-3-5-7;1-2;1-5(2,3)4/h1-5H,6H2;2H,1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyZQPNTCMTWKLEGG-UHFFFAOYSA-M
XLogP-1.70
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;methanol;pyridin-1-ium-1-amine?
The IUPAC name of hydrogen sulfate;methanol;pyridin-1-ium-1-amine (CID 70436269) is hydrogen sulfate;methanol;pyridin-1-ium-1-amine.
What is the SMILES notation for hydrogen sulfate;methanol;pyridin-1-ium-1-amine?
The canonical SMILES for hydrogen sulfate;methanol;pyridin-1-ium-1-amine is CO.N[n+]1ccccc1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;methanol;pyridin-1-ium-1-amine?
The InChIKey is ZQPNTCMTWKLEGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7N2.CH4O.H2O4S/c6-7-4-2-1-3-5-7;1-2;1-5(2,3)4/h1-5H,6H2;2H,1H3;(H2,1,2,3,4)/q+1;;/p-1.
What are the key properties of hydrogen sulfate;methanol;pyridin-1-ium-1-amine?
hydrogen sulfate;methanol;pyridin-1-ium-1-amine has a molecular weight of 224.24 g/mol, XLogP of -1.70, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;methanol;pyridin-1-ium-1-amine is sourced from PubChem (CID 70436269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).