hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride

C30H30Cl2N6O8S2 — CID 173436045

IUPAChydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride
SMILESCl.Cl.O=S(=O)([O-])O.O=S(=O)([O-])[O-].c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1
InChIInChI=1S/3C10H9N2.2ClH.2H2O4S/c3*1-4-8-12(9-5-1)10-6-2-3-7-11-10;;;2*1-5(2,3)4/h3*1-9H;2*1H;2*(H2,1,2,3,4)/q3*+1;;;;/p-3
InChIKeyKEKYHBPPVROEDF-UHFFFAOYSA-K
MW737.64 g/mol
LogP2.59
Rot. Bonds3

About hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride

hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride (PubChem CID 173436045) has the molecular formula C30H30Cl2N6O8S2 and a molecular weight of 737.64 g/mol. Its IUPAC name is hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride.

Molecular Properties

Compound Namehydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride
PubChem CID173436045
Molecular FormulaC30H30Cl2N6O8S2
Molecular Weight737.64 g/mol
Exact Mass736.09
IUPAC Namehydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride
SMILESCl.Cl.O=S(=O)([O-])O.O=S(=O)([O-])[O-].c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1
InChIInChI=1S/3C10H9N2.2ClH.2H2O4S/c3*1-4-8-12(9-5-1)10-6-2-3-7-11-10;;;2*1-5(2,3)4/h3*1-9H;2*1H;2*(H2,1,2,3,4)/q3*+1;;;;/p-3
InChIKeyKEKYHBPPVROEDF-UHFFFAOYSA-K
XLogP2.59
TPSA208.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride?
The IUPAC name of hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride (CID 173436045) is hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride.
What is the SMILES notation for hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride?
The canonical SMILES for hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride is Cl.Cl.O=S(=O)([O-])O.O=S(=O)([O-])[O-].c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1.c1cc[n+](-c2ccccn2)cc1.
What is the InChIKey of hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride?
The InChIKey is KEKYHBPPVROEDF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H9N2.2ClH.2H2O4S/c3*1-4-8-12(9-5-1)10-6-2-3-7-11-10;;;2*1-5(2,3)4/h3*1-9H;2*1H;2*(H2,1,2,3,4)/q3*+1;;;;/p-3.
What are the key properties of hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride?
hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride has a molecular weight of 737.64 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;tris(2-pyridin-1-ium-1-ylpyridine);sulfate;dihydrochloride is sourced from PubChem (CID 173436045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).