calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate

C6H20CaN6O6 — CID 173017922

IUPACcalcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate
SMILESNCC(N)N.NCC(N)N.O=C(O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/2C2H9N3.2CH2O3.Ca/c2*3-1-2(4)5;2*2-1(3)4;/h2*2H,1,3-5H2;2*(H2,2,3,4);/q;;;;+2/p-2
InChIKeyHQQYFHXDWKBLFY-UHFFFAOYSA-L
MW312.34 g/mol
LogP-6.23
Rot. Bonds2

About calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate

calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate (PubChem CID 173017922) has the molecular formula C6H20CaN6O6 and a molecular weight of 312.34 g/mol. Its IUPAC name is calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate.

Molecular Properties

Compound Namecalcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate
PubChem CID173017922
Molecular FormulaC6H20CaN6O6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Namecalcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate
SMILESNCC(N)N.NCC(N)N.O=C(O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/2C2H9N3.2CH2O3.Ca/c2*3-1-2(4)5;2*2-1(3)4;/h2*2H,1,3-5H2;2*(H2,2,3,4);/q;;;;+2/p-2
InChIKeyHQQYFHXDWKBLFY-UHFFFAOYSA-L
XLogP-6.23
TPSA276.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.34
LogP ≤ 5-6.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,1,2-triamine;technetium(5+);pentaacetate
CID 173284833
triacontacalcium;carbonic acid;triacontacarbonate
CID 173108074
decacalcium;carbonic acid;decacarbonate
CID 173264131
icosacalcium;carbonic acid;icosacarbonate
CID 173172456
calcium;carbonic acid;carbonate;hydrate
CID 174473947
ethane-1,1,2-triamine;hexanedioic acid
CID 19698869
zinc;carbonic acid;hydrazine;carbonate
CID 173433227
calcium;2-aminobutanedioic acid;carbonate
CID 174334285
calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
CID 161349060
dodecasodium;carbonic acid;hexacarbonate
CID 173011639
pentacontasodium;carbonic acid;pentacosacarbonate
CID 173275921
decapotassium;carbonic acid;pentacarbonate
CID 173334932

Frequently Asked Questions

What is the IUPAC name of calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate?
The IUPAC name of calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate (CID 173017922) is calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate.
What is the SMILES notation for calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate?
The canonical SMILES for calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate is NCC(N)N.NCC(N)N.O=C(O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate?
The InChIKey is HQQYFHXDWKBLFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H9N3.2CH2O3.Ca/c2*3-1-2(4)5;2*2-1(3)4;/h2*2H,1,3-5H2;2*(H2,2,3,4);/q;;;;+2/p-2.
What are the key properties of calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate?
calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate has a molecular weight of 312.34 g/mol, XLogP of -6.23, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carbonic acid;bis(ethane-1,1,2-triamine);carbonate is sourced from PubChem (CID 173017922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).