dicalcium;hydride;phosphono hydrogen carbonate

CH7Ca2O6P — CID 173003816

IUPACdicalcium;hydride;phosphono hydrogen carbonate
SMILESO=C(O)OP(=O)(O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH3O6P.2Ca.4H/c2-1(3)7-8(4,5)6;;;;;;/h(H,2,3)(H2,4,5,6);;;;;;/q;2*+2;4*-1
InChIKeyCDHCJQNLIFOFDD-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.54
Rot. Bonds1

About dicalcium;hydride;phosphono hydrogen carbonate

dicalcium;hydride;phosphono hydrogen carbonate (PubChem CID 173003816) has the molecular formula CH7Ca2O6P and a molecular weight of 226.19 g/mol. Its IUPAC name is dicalcium;hydride;phosphono hydrogen carbonate.

Molecular Properties

Compound Namedicalcium;hydride;phosphono hydrogen carbonate
PubChem CID173003816
Molecular FormulaCH7Ca2O6P
Molecular Weight226.19 g/mol
Exact Mass225.92
IUPAC Namedicalcium;hydride;phosphono hydrogen carbonate
SMILESO=C(O)OP(=O)(O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH3O6P.2Ca.4H/c2-1(3)7-8(4,5)6;;;;;;/h(H,2,3)(H2,4,5,6);;;;;;/q;2*+2;4*-1
InChIKeyCDHCJQNLIFOFDD-UHFFFAOYSA-N
XLogP-0.54
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
calcium;azane;[carboxyoxy(hydroxy)phosphoryl] hydrogen carbonate;hydride
CID 174320503
calcium;hydride;[hydroxy(phosphonooxy)phosphoryl] hydrogen carbonate
CID 174664058
hexacalcium;diphosphono carbonate;hydride
CID 173199692
potassium;hydride;phosphono hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
CID 174979038
tricalcium;magnesium;hydride;phosphono phosphonooxycarbonyl carbonate
CID 174799176
tricalcium;hydride;(E)-4-oxo-4-phosphonooxybut-2-enoic acid
CID 173191619
sodium;hydride;phosphono carbamate
CID 173413043
calcium;hydride;hydroxy dihydrogen phosphate
CID 174606919
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;phosphono hydrogen carbonate?
The IUPAC name of dicalcium;hydride;phosphono hydrogen carbonate (CID 173003816) is dicalcium;hydride;phosphono hydrogen carbonate.
What is the SMILES notation for dicalcium;hydride;phosphono hydrogen carbonate?
The canonical SMILES for dicalcium;hydride;phosphono hydrogen carbonate is O=C(O)OP(=O)(O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;phosphono hydrogen carbonate?
The InChIKey is CDHCJQNLIFOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3O6P.2Ca.4H/c2-1(3)7-8(4,5)6;;;;;;/h(H,2,3)(H2,4,5,6);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;hydride;phosphono hydrogen carbonate?
dicalcium;hydride;phosphono hydrogen carbonate has a molecular weight of 226.19 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;phosphono hydrogen carbonate is sourced from PubChem (CID 173003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).