CID 172803034

H8CaMgN2O4S — CID 172803034

IUPAC—
SMILESO=S(=O)([O-])[O-].[Ca].[Mg].[NH4+].[NH4+]
InChIInChI=1S/Ca.Mg.2H3N.H2O4S/c;;;;1-5(2,3)4/h;;2*1H3;(H2,1,2,3,4)
InChIKeyRDAGKOMJCUHKQB-UHFFFAOYSA-N
MW196.52 g/mol
LogP-1.35
Rot. Bonds

About CID 172803034

CID 172803034 (PubChem CID 172803034) has the molecular formula H8CaMgN2O4S and a molecular weight of 196.52 g/mol.

Molecular Properties

Compound NameCID 172803034
PubChem CID172803034
Molecular FormulaH8CaMgN2O4S
Molecular Weight196.52 g/mol
Exact Mass195.97
IUPAC Name—
SMILESO=S(=O)([O-])[O-].[Ca].[Mg].[NH4+].[NH4+]
InChIInChI=1S/Ca.Mg.2H3N.H2O4S/c;;;;1-5(2,3)4/h;;2*1H3;(H2,1,2,3,4)
InChIKeyRDAGKOMJCUHKQB-UHFFFAOYSA-N
XLogP-1.35
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.52
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 CID 172803034?
The IUPAC name of CID 172803034 (CID 172803034) is not available.
What is the SMILES notation for CID 172803034?
The canonical SMILES for CID 172803034 is O=S(=O)([O-])[O-].[Ca].[Mg].[NH4+].[NH4+].
What is the InChIKey of CID 172803034?
The InChIKey is RDAGKOMJCUHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/Ca.Mg.2H3N.H2O4S/c;;;;1-5(2,3)4/h;;2*1H3;(H2,1,2,3,4).
What are the key properties of CID 172803034?
CID 172803034 has a molecular weight of 196.52 g/mol, XLogP of -1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172803034 is sourced from PubChem (CID 172803034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).