calcium;1,1,2,3-tetramethylguanidine;carbonate

C6H13CaN3O3 — CID 87562233

IUPACcalcium;1,1,2,3-tetramethylguanidine;carbonate
SMILESC/N=C(/NC)N(C)C.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C5H13N3.CH2O3.Ca/c1-6-5(7-2)8(3)4;2-1(3)4;/h1-4H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2
InChIKeyOTGXCSZKQPQGOK-UHFFFAOYSA-L
MW215.27 g/mol
LogP-3.07
Rot. Bonds

About calcium;1,1,2,3-tetramethylguanidine;carbonate

calcium;1,1,2,3-tetramethylguanidine;carbonate (PubChem CID 87562233) has the molecular formula C6H13CaN3O3 and a molecular weight of 215.27 g/mol. Its IUPAC name is calcium;1,1,2,3-tetramethylguanidine;carbonate.

Molecular Properties

Compound Namecalcium;1,1,2,3-tetramethylguanidine;carbonate
PubChem CID87562233
Molecular FormulaC6H13CaN3O3
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namecalcium;1,1,2,3-tetramethylguanidine;carbonate
SMILESC/N=C(/NC)N(C)C.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C5H13N3.CH2O3.Ca/c1-6-5(7-2)8(3)4;2-1(3)4;/h1-4H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2
InChIKeyOTGXCSZKQPQGOK-UHFFFAOYSA-L
XLogP-3.07
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

copper;1,1,2,3-tetramethylguanidine;hydrochloride
CID 175414333
guanidine;1,1,2,3-tetramethylguanidine
CID 155384700
heptanoic acid;1,1,2,3-tetramethylguanidine
CID 87627188
(N,N,N'-trimethylcarbamimidoyl)urea
CID 163885409
1-cyclobutyl-1,2,3-trimethylguanidine
CID 131097015
1-(3,3-dimethylbutyl)-1,2,3-trimethylguanidine
CID 20755638
ethane;1-ethenyl-1,2,3-trimethylguanidine
CID 170952169
1-ethyl-2,3-dimethyl-1-propylguanidine
CID 131223275
1-(2,2-dimethylpropyl)-1,2,3-trimethylguanidine
CID 59021791
N,N-dimethylmethanamine;1-ethyl-1,3,3-trimethylurea;bis(1,2,3-trimethylguanidine)
CID 54023673
CID 156614162
CID 156614162
calcium;N,N-dimethylacetamide;diacetate
CID 175064438

Frequently Asked Questions

What is the IUPAC name of calcium;1,1,2,3-tetramethylguanidine;carbonate?
The IUPAC name of calcium;1,1,2,3-tetramethylguanidine;carbonate (CID 87562233) is calcium;1,1,2,3-tetramethylguanidine;carbonate.
What is the SMILES notation for calcium;1,1,2,3-tetramethylguanidine;carbonate?
The canonical SMILES for calcium;1,1,2,3-tetramethylguanidine;carbonate is C/N=C(/NC)N(C)C.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;1,1,2,3-tetramethylguanidine;carbonate?
The InChIKey is OTGXCSZKQPQGOK-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H13N3.CH2O3.Ca/c1-6-5(7-2)8(3)4;2-1(3)4;/h1-4H3,(H,6,7);(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;1,1,2,3-tetramethylguanidine;carbonate?
calcium;1,1,2,3-tetramethylguanidine;carbonate has a molecular weight of 215.27 g/mol, XLogP of -3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,1,2,3-tetramethylguanidine;carbonate is sourced from PubChem (CID 87562233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).