calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride

H12CaCl4K2N4Na2O11S2 — CID 174953279

IUPACcalcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride
SMILESCl.N.N.N.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Cl-].[Cl-].[Cl-].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/Ca.4ClH.2K.NO3.3H3N.2Na.2H2O4S/c;;;;;;;2-1(3)4;;;;;;2*1-5(2,3)4/h;4*1H;;;;3*1H3;;;2*(H2,1,2,3,4)/q+2;;;;;2*+1;-1;;;;2*+1;;/p-5
InChIKeySYCYJLQZHRPQPC-UHFFFAOYSA-I
MW614.31 g/mol
LogP-22.67
Rot. Bonds

About calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride

calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride (PubChem CID 174953279) has the molecular formula H12CaCl4K2N4Na2O11S2 and a molecular weight of 614.31 g/mol. Its IUPAC name is calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride.

Molecular Properties

Compound Namecalcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride
PubChem CID174953279
Molecular FormulaH12CaCl4K2N4Na2O11S2
Molecular Weight614.31 g/mol
Exact Mass611.74
IUPAC Namecalcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride
SMILESCl.N.N.N.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Cl-].[Cl-].[Cl-].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/Ca.4ClH.2K.NO3.3H3N.2Na.2H2O4S/c;;;;;;;2-1(3)4;;;;;;2*1-5(2,3)4/h;4*1H;;;;3*1H3;;;2*(H2,1,2,3,4)/q+2;;;;;2*+1;-1;;;;2*+1;;/p-5
InChIKeySYCYJLQZHRPQPC-UHFFFAOYSA-I
XLogP-22.67
TPSA326.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.31
LogP ≤ 5-22.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;sulfuric acid;nitrate
CID 131742416
potassium;sulfuric acid;nitrate
CID 23434685
decacalcium;sulfuric acid;decasulfate
CID 173083676
tetrasodium;sulfuric acid;disulfate
CID 172828652
sodium;sulfuric acid;sulfate
CID 19758473
azanium;dipotassium;disodium;azane;hydrogen sulfate;sulfuric acid;dihydroxide;sulfate
CID 172723674
potassium;azane;hydrogen sulfate;nitric acid
CID 174793331
magnesium;potassium;azane;phosphoric acid;nitrate;sulfate
CID 174550848
aluminum;λ2-stannane;sulfuric acid;nitrate
CID 173129779
alumane;λ2-stannane;sulfuric acid;nitrate
CID 173129778
triazanium;sulfuric acid;chloride;sulfate
CID 157159319
magnesium;dipotassium;sulfuric acid;disulfate
CID 57348205

Frequently Asked Questions

What is the IUPAC name of calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride?
The IUPAC name of calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride (CID 174953279) is calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride.
What is the SMILES notation for calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride?
The canonical SMILES for calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride is Cl.N.N.N.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Cl-].[Cl-].[Cl-].[K+].[K+].[Na+].[Na+].
What is the InChIKey of calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride?
The InChIKey is SYCYJLQZHRPQPC-UHFFFAOYSA-I. The full InChI is InChI=1S/Ca.4ClH.2K.NO3.3H3N.2Na.2H2O4S/c;;;;;;;2-1(3)4;;;;;;2*1-5(2,3)4/h;4*1H;;;;3*1H3;;;2*(H2,1,2,3,4)/q+2;;;;;2*+1;-1;;;;2*+1;;/p-5.
What are the key properties of calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride?
calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride has a molecular weight of 614.31 g/mol, XLogP of -22.67, 0 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dipotassium;disodium;azane;sulfuric acid;trichloride;nitrate;sulfate;hydrochloride is sourced from PubChem (CID 174953279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).