cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate

C36H40CoN10S6 — CID 139079209

About cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate

cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate (PubChem CID 139079209) has the molecular formula C36H40CoN10S6 and a molecular weight of 864.12 g/mol. Its IUPAC name is cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate.

Molecular Properties

• Compound Name: cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate
• PubChem CID: 139079209
• Molecular Formula: C36H40CoN10S6
• Molecular Weight: 864.12 g/mol
• Exact Mass: 863.11
• IUPAC Name: cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate
• SMILES: C[C@@H](CN1c2ccccc2Sc2cccnc21)[NH+](C)C.C[C@@H](CN1c2ccccc2Sc2cccnc21)[NH+](C)C.[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
• InChI: InChI=1S/2C16H19N3S.4CNS.Co/c2*1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;4*2-1-3;/h2*4-10,12H,11H2,1-3H3;;;;;/q;;4*-1;+2/p+2/t2*12-;;;;;/m00...../s1
• InChIKey: UVNBGJIOHHZFCC-UWOADXGSSA-P
• XLogP: 7.07
• TPSA: 130.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.12
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate?

The IUPAC name of cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate (CID 139079209) is cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate.

What is the SMILES notation for cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate?

The canonical SMILES for cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate is C[C@@H](CN1c2ccccc2Sc2cccnc21)[NH+](C)C.C[C@@H](CN1c2ccccc2Sc2cccnc21)[NH+](C)C.[Co+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.

What is the InChIKey of cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate?

The InChIKey is UVNBGJIOHHZFCC-UWOADXGSSA-P. The full InChI is InChI=1S/2C16H19N3S.4CNS.Co/c2*1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;4*2-1-3;/h2*4-10,12H,11H2,1-3H3;;;;;/q;;4*-1;+2/p+2/t2*12-;;;;;/m00...../s1.

What are the key properties of cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate?

cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate has a molecular weight of 864.12 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);bis(dimethyl-[(2S)-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl]azanium);tetraisothiocyanate is sourced from PubChem (CID 139079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).