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 sulfamate

C32H57Co2N9O3S — CID 174991410

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 sulfamate

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 sulfamate (PubChem CID 174991410) has the molecular formula C32H57Co2N9O3S and a molecular weight of 765.80 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 sulfamate.

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 sulfamate
• PubChem CID: 174991410
• Molecular Formula: C32H57Co2N9O3S
• Molecular Weight: 765.80 g/mol
• Exact Mass: 765.30
• 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 sulfamate
• SMILES: NS(=O)(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Co].[Co]
• InChI: InChI=1S/C32H57N9O3S.2Co/c33-45(42,43)44-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;;/h16-32,34-41H,1-15H2,(H2,33,42,43)
• InChIKey: OAHSJXANWLDCAS-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 165.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.80
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 sulfamate?

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 sulfamate (CID 174991410) 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 sulfamate.

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 sulfamate?

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 sulfamate is NS(=O)(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Co].[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 sulfamate?

The InChIKey is OAHSJXANWLDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N9O3S.2Co/c33-45(42,43)44-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;;/h16-32,34-41H,1-15H2,(H2,33,42,43);;.

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 sulfamate?

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 sulfamate has a molecular weight of 765.80 g/mol, XLogP of 0.80, 2 rotatable bonds, 9 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 sulfamate is sourced from PubChem (CID 174991410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).