cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate

C42H80CoN6S2-6 — CID 54603150

IUPACcobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate
SMILESCCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.N#C[S-].N#C[S-].[Co]
InChIInChI=1S/4C10H20N.2CHNS.Co/c4*1-3-9(4-2)10-5-7-11-8-6-10;2*2-1-3;/h4*9-10H,3-8H2,1-2H3;2*3H;/q4*-1;;;/p-2
InChIKeyXHXRDKCHOCBHCV-UHFFFAOYSA-L
MW792.21 g/mol
LogP12.85
Rot. Bonds12

About cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate

cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate (PubChem CID 54603150) has the molecular formula C42H80CoN6S2-6 and a molecular weight of 792.21 g/mol. Its IUPAC name is cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate.

Molecular Properties

Compound Namecobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate
PubChem CID54603150
Molecular FormulaC42H80CoN6S2-6
Molecular Weight792.21 g/mol
Exact Mass791.53
IUPAC Namecobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate
SMILESCCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.N#C[S-].N#C[S-].[Co]
InChIInChI=1S/4C10H20N.2CHNS.Co/c4*1-3-9(4-2)10-5-7-11-8-6-10;2*2-1-3;/h4*9-10H,3-8H2,1-2H3;2*3H;/q4*-1;;;/p-2
InChIKeyXHXRDKCHOCBHCV-UHFFFAOYSA-L
XLogP12.85
TPSA103.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.21
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate?
The IUPAC name of cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate (CID 54603150) is cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate.
What is the SMILES notation for cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate?
The canonical SMILES for cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate is CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.CCC(CC)C1CC[N-]CC1.N#C[S-].N#C[S-].[Co].
What is the InChIKey of cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate?
The InChIKey is XHXRDKCHOCBHCV-UHFFFAOYSA-L. The full InChI is InChI=1S/4C10H20N.2CHNS.Co/c4*1-3-9(4-2)10-5-7-11-8-6-10;2*2-1-3;/h4*9-10H,3-8H2,1-2H3;2*3H;/q4*-1;;;/p-2.
What are the key properties of cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate?
cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate has a molecular weight of 792.21 g/mol, XLogP of 12.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;tetrakis(4-pentan-3-ylpiperidin-1-ide);dithiocyanate is sourced from PubChem (CID 54603150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).