cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid

C32H54Cl2CoN8O8S2 — CID 173301821

IUPACcobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1C(O)C(O)C(Cl)C(Cl)C61)C1CCCCC51)C1CCCCC41.[Co]
InChIInChI=1S/C32H54Cl2N8O8S2.Co/c33-20-18-19(22(43)23(44)21(20)34)32-41-30-17-15(9-10-16(51(45,46)47)24(17)52(48,49)50)29(40-30)38-27-12-6-2-1-5-11(12)25(36-27)35-26-13-7-3-4-8-14(13)28(37-26)39-31(18)42-32;/h11-32,35-44H,1-10H2,(H,45,46,47)(H,48,49,50);
InChIKeyMDEQGPOTGFRVSE-UHFFFAOYSA-N
MW872.80 g/mol
LogP-1.29
Rot. Bonds2

About cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid

cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid (PubChem CID 173301821) has the molecular formula C32H54Cl2CoN8O8S2 and a molecular weight of 872.80 g/mol. Its IUPAC name is cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid.

Molecular Properties

Compound Namecobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid
PubChem CID173301821
Molecular FormulaC32H54Cl2CoN8O8S2
Molecular Weight872.80 g/mol
Exact Mass871.22
IUPAC Namecobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1C(O)C(O)C(Cl)C(Cl)C61)C1CCCCC51)C1CCCCC41.[Co]
InChIInChI=1S/C32H54Cl2N8O8S2.Co/c33-20-18-19(22(43)23(44)21(20)34)32-41-30-17-15(9-10-16(51(45,46)47)24(17)52(48,49)50)29(40-30)38-27-12-6-2-1-5-11(12)25(36-27)35-26-13-7-3-4-8-14(13)28(37-26)39-31(18)42-32;/h11-32,35-44H,1-10H2,(H,45,46,47)(H,48,49,50);
InChIKeyMDEQGPOTGFRVSE-UHFFFAOYSA-N
XLogP-1.29
TPSA245.44 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.80
LogP ≤ 5-1.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid with MolForge

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Related Compounds

iron;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]tetracontane-5,6-disulfonic acid
CID 173181037
5-chlorosulfonyl-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]tetracontane-6-sulfonic acid
CID 173299202
6,7-dichloro-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]tetracontane-5,8-diol
CID 173320181
nickel;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]tetracontane-5,6,7,8-tetrasulfonic acid
CID 173078670
sodium;hydride;nickel;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]tetracontane-5-sulfonic acid
CID 175012872
nickel;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]tetracontane;sulfurochloridic acid
CID 173440522
CID 173275250
CID 173275250
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]tetracontane-5,6-diol;silane
CID 173152366
indium(3+);tris(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]tetracontane-5-sulfonate)
CID 173046759
8-(2-aminoethylsulfamoyl)-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]tetracontane-5,6,7-trisulfonic acid
CID 173262292
5-chloro-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]tetracontane;iron
CID 173007834
5-chloro-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]tetracontane;zinc
CID 173044650

Frequently Asked Questions

What is the IUPAC name of cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid?
The IUPAC name of cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid (CID 173301821) is cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid.
What is the SMILES notation for cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid?
The canonical SMILES for cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid is O=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1C(O)C(O)C(Cl)C(Cl)C61)C1CCCCC51)C1CCCCC41.[Co].
What is the InChIKey of cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid?
The InChIKey is MDEQGPOTGFRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54Cl2N8O8S2.Co/c33-20-18-19(22(43)23(44)21(20)34)32-41-30-17-15(9-10-16(51(45,46)47)24(17)52(48,49)50)29(40-30)38-27-12-6-2-1-5-11(12)25(36-27)35-26-13-7-3-4-8-14(13)28(37-26)39-31(18)42-32;/h11-32,35-44H,1-10H2,(H,45,46,47)(H,48,49,50);.
What are the key properties of cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid?
cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid has a molecular weight of 872.80 g/mol, XLogP of -1.29, 2 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;32,33-dichloro-34,35-dihydroxy-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]tetracontane-5,6-disulfonic acid is sourced from PubChem (CID 173301821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).