copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate

C16H28CuN6S2-4 — CID 6394188

IUPACcopper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate
SMILESNCCC1CC=CC[N-]1.NCCC1CCCC[N-]1.[Cu].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C7H15N2.C7H13N2.2CNS.Cu/c2*8-5-4-7-3-1-2-6-9-7;2*2-1-3;/h7H,1-6,8H2;1-2,7H,3-6,8H2;;;/q4*-1;
InChIKeyGBIYWXCTPVUSSL-UHFFFAOYSA-N
MW432.12 g/mol
LogP3.61
Rot. Bonds4

About copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate

copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate (PubChem CID 6394188) has the molecular formula C16H28CuN6S2-4 and a molecular weight of 432.12 g/mol. Its IUPAC name is copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate.

Molecular Properties

Compound Namecopper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate
PubChem CID6394188
Molecular FormulaC16H28CuN6S2-4
Molecular Weight432.12 g/mol
Exact Mass431.11
IUPAC Namecopper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate
SMILESNCCC1CC=CC[N-]1.NCCC1CCCC[N-]1.[Cu].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C7H15N2.C7H13N2.2CNS.Cu/c2*8-5-4-7-3-1-2-6-9-7;2*2-1-3;/h7H,1-6,8H2;1-2,7H,3-6,8H2;;;/q4*-1;
InChIKeyGBIYWXCTPVUSSL-UHFFFAOYSA-N
XLogP3.61
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.12
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydro-2H-pyridin-1-id-2-ylmethanamine;iron(2+);bis(piperidin-1-id-2-ylmethanamine)
CID 6389349
copper(1+);N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-piperidin-1-id-2-yl-N-(piperidin-1-id-2-ylmethyl)methanamine;cyanide
CID 5257754
dichloropalladium;2-(2-piperidin-1-id-2-ylethyl)piperidin-1-ide
CID 54598379
potassium pyrrolidin-1-id-2-ylmethanamine
CID 176672459
3,6-dihydro-2H-pyridin-1-id-2-yl-di(piperidin-1-id-2-yl)methanol;methylmercury(1+)
CID 5254858
2-cycloheptatriacontylethanamine
CID 70967764
manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate
CID 158462328
2-[(2R)-2-methylcyclononyl]ethanamine
CID 139362460
acetic acid;tetrakis(copper(1+));3,6-dihydro-2H-pyridin-1-id-6-ylmethanol;tris(piperidin-1-id-2-ylmethanol)
CID 5245924
cobalt;bis(piperidin-1-ide);diisothiocyanate
CID 54610742
2-[(4E)-cyclooct-4-en-1-yl]ethanamine
CID 174324919
4-(3-cyclopentylpropyl)cyclopentene
CID 148933494

Frequently Asked Questions

What is the IUPAC name of copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate?
The IUPAC name of copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate (CID 6394188) is copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate.
What is the SMILES notation for copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate?
The canonical SMILES for copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate is NCCC1CC=CC[N-]1.NCCC1CCCC[N-]1.[Cu].[N-]=C=S.[N-]=C=S.
What is the InChIKey of copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate?
The InChIKey is GBIYWXCTPVUSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2.C7H13N2.2CNS.Cu/c2*8-5-4-7-3-1-2-6-9-7;2*2-1-3;/h7H,1-6,8H2;1-2,7H,3-6,8H2;;;/q4*-1;.
What are the key properties of copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate?
copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate has a molecular weight of 432.12 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-(3,6-dihydro-2H-pyridin-1-id-2-yl)ethanamine;2-piperidin-1-id-2-ylethanamine;diisothiocyanate is sourced from PubChem (CID 6394188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).