dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol

C30H42Cu2N4O8S2 — CID 5242429

About dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol

dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol (PubChem CID 5242429) has the molecular formula C30H42Cu2N4O8S2 and a molecular weight of 777.91 g/mol. Its IUPAC name is dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol.

Molecular Properties

• Compound Name: dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol
• PubChem CID: 5242429
• Molecular Formula: C30H42Cu2N4O8S2
• Molecular Weight: 777.91 g/mol
• Exact Mass: 776.10
• IUPAC Name: dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol
• SMILES: O=C1[N-]S(=O)(=O)C2CCCCC12.O=C1[N-]S(=O)(=O)c2ccccc21.OCCCC1=CC=CC[N-]1.OCCCC1CCCC[N-]1.[Cu+2].[Cu+2]
• InChI: InChI=1S/C8H16NO.C8H12NO.C7H11NO3S.C7H5NO3S.2Cu/c2*10-7-3-5-8-4-1-2-6-9-8;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h8,10H,1-7H2;1-2,4,10H,3,5-7H2;5-6H,1-4H2,(H,8,9);1-4H,(H,8,9);;/q2*-1;;;2*+2/p-2
• InChIKey: HGOHCACLKJSBPA-UHFFFAOYSA-L
• XLogP: 4.96
• TPSA: 199.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.91
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol?

The IUPAC name of dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol (CID 5242429) is dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol.

What is the SMILES notation for dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol?

The canonical SMILES for dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol is O=C1[N-]S(=O)(=O)C2CCCCC12.O=C1[N-]S(=O)(=O)c2ccccc21.OCCCC1=CC=CC[N-]1.OCCCC1CCCC[N-]1.[Cu+2].[Cu+2].

What is the InChIKey of dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol?

The InChIKey is HGOHCACLKJSBPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H16NO.C8H12NO.C7H11NO3S.C7H5NO3S.2Cu/c2*10-7-3-5-8-4-1-2-6-9-8;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h8,10H,1-7H2;1-2,4,10H,3,5-7H2;5-6H,1-4H2,(H,8,9);1-4H,(H,8,9);;/q2*-1;;;2*+2/p-2.

What are the key properties of dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol?

dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol has a molecular weight of 777.91 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-1,2-benzothiazol-2-id-3-one;3-piperidin-1-id-2-ylpropan-1-ol;3-(2H-pyridin-1-id-6-yl)propan-1-ol is sourced from PubChem (CID 5242429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).