cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate

C33H58CoN8O3S — CID 174523809

About cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate

cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate (PubChem CID 174523809) has the molecular formula C33H58CoN8O3S and a molecular weight of 705.88 g/mol. Its IUPAC name is cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate.

Molecular Properties

• Compound Name: cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
• PubChem CID: 174523809
• Molecular Formula: C33H58CoN8O3S
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.37
• IUPAC Name: cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
• SMILES: CS(=O)(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Co]
• InChI: InChI=1S/C33H58N8O3S.Co/c1-45(42,43)44-24-16-8-15-23-25(24)33-40-31-22-14-7-6-13-21(22)29(38-31)36-27-18-10-3-2-9-17(18)26(34-27)35-28-19-11-4-5-12-20(19)30(37-28)39-32(23)41-33;/h17-41H,2-16H2,1H3
• InChIKey: VRCRTIVWAUJDRB-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 139.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate?

The IUPAC name of cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate (CID 174523809) is cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate.

What is the SMILES notation for cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate?

The canonical SMILES for cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate is CS(=O)(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Co].

What is the InChIKey of cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate?

The InChIKey is VRCRTIVWAUJDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N8O3S.Co/c1-45(42,43)44-24-16-8-15-23-25(24)33-40-31-22-14-7-6-13-21(22)29(38-31)36-27-18-10-3-2-9-17(18)26(34-27)35-28-19-11-4-5-12-20(19)30(37-28)39-32(23)41-33;/h17-41H,2-16H2,1H3;.

What are the key properties of cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate?

cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate has a molecular weight of 705.88 g/mol, XLogP of 1.56, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate is sourced from PubChem (CID 174523809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).