hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid

C16H27N2O8S+3 — CID 173439490

IUPAChydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid
SMILESO=S(=O)(O)O.OCC(O)C[n+]1ccccc1.OCC(O)C[n+]1ccccc1.[H+]
InChIInChI=1S/2C8H12NO2.H2O4S/c2*10-7-8(11)6-9-4-2-1-3-5-9;1-5(2,3)4/h2*1-5,8,10-11H,6-7H2;(H2,1,2,3,4)/q2*+1;/p+1
InChIKeyNOEWMLHZSRIEEA-UHFFFAOYSA-O
MW407.47 g/mol
LogP-1.89
Rot. Bonds6

About hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid

hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid (PubChem CID 173439490) has the molecular formula C16H27N2O8S+3 and a molecular weight of 407.47 g/mol. Its IUPAC name is hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid.

Molecular Properties

Compound Namehydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid
PubChem CID173439490
Molecular FormulaC16H27N2O8S+3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namehydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid
SMILESO=S(=O)(O)O.OCC(O)C[n+]1ccccc1.OCC(O)C[n+]1ccccc1.[H+]
InChIInChI=1S/2C8H12NO2.H2O4S/c2*10-7-8(11)6-9-4-2-1-3-5-9;1-5(2,3)4/h2*1-5,8,10-11H,6-7H2;(H2,1,2,3,4)/q2*+1;/p+1
InChIKeyNOEWMLHZSRIEEA-UHFFFAOYSA-O
XLogP-1.89
TPSA163.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid?
The IUPAC name of hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid (CID 173439490) is hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid.
What is the SMILES notation for hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid?
The canonical SMILES for hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid is O=S(=O)(O)O.OCC(O)C[n+]1ccccc1.OCC(O)C[n+]1ccccc1.[H+].
What is the InChIKey of hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid?
The InChIKey is NOEWMLHZSRIEEA-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H12NO2.H2O4S/c2*10-7-8(11)6-9-4-2-1-3-5-9;1-5(2,3)4/h2*1-5,8,10-11H,6-7H2;(H2,1,2,3,4)/q2*+1;/p+1.
What are the key properties of hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid?
hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid has a molecular weight of 407.47 g/mol, XLogP of -1.89, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid is sourced from PubChem (CID 173439490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).