calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate

C8H12CaN6S2 — CID 122197551

IUPACcalcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate
SMILESC1N2CN3CN1CN(C2)C3.N#C[S-].N#C[S-].[Ca+2]
InChIInChI=1S/C6H12N4.2CHNS.Ca/c1-7-2-9-4-8(1)5-10(3-7)6-9;2*2-1-3;/h1-6H2;2*3H;/q;;;+2/p-2
InChIKeyMYCYALXPHWPBMJ-UHFFFAOYSA-L
MW296.44 g/mol
LogP-1.37
Rot. Bonds

About calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate

calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate (PubChem CID 122197551) has the molecular formula C8H12CaN6S2 and a molecular weight of 296.44 g/mol. Its IUPAC name is calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate.

Molecular Properties

Compound Namecalcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate
PubChem CID122197551
Molecular FormulaC8H12CaN6S2
Molecular Weight296.44 g/mol
Exact Mass296.02
IUPAC Namecalcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate
SMILESC1N2CN3CN1CN(C2)C3.N#C[S-].N#C[S-].[Ca+2]
InChIInChI=1S/C6H12N4.2CHNS.Ca/c1-7-2-9-4-8(1)5-10(3-7)6-9;2*2-1-3;/h1-6H2;2*3H;/q;;;+2/p-2
InChIKeyMYCYALXPHWPBMJ-UHFFFAOYSA-L
XLogP-1.37
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate?
The IUPAC name of calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate (CID 122197551) is calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate.
What is the SMILES notation for calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate?
The canonical SMILES for calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate is C1N2CN3CN1CN(C2)C3.N#C[S-].N#C[S-].[Ca+2].
What is the InChIKey of calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate?
The InChIKey is MYCYALXPHWPBMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12N4.2CHNS.Ca/c1-7-2-9-4-8(1)5-10(3-7)6-9;2*2-1-3;/h1-6H2;2*3H;/q;;;+2/p-2.
What are the key properties of calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate?
calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate has a molecular weight of 296.44 g/mol, XLogP of -1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dithiocyanate is sourced from PubChem (CID 122197551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).