sodium;cobalt;hydride;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;hydrate

C32H59CoN8NaO — CID 174505211

IUPACsodium;cobalt;hydride;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;hydrate
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O.[Co].[H-].[Na+]
InChIInChI=1S/C32H56N8.Co.Na.H2O.H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h17-40H,1-16H2;;;1H2;/q;;+1;;-1
InChIKeySMTYUVUFMVJRSA-UHFFFAOYSA-N
MW653.80 g/mol
LogP-1.11
Rot. Bonds

About sodium;cobalt;hydride;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;hydrate

sodium;cobalt;hydride;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;hydrate (PubChem CID 174505211) has the molecular formula C32H59CoN8NaO and a molecular weight of 653.80 g/mol. Its IUPAC name is sodium;cobalt;hydride;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;hydrate.

Molecular Properties

Compound Namesodium;cobalt;hydride;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;hydrate
PubChem CID174505211
Molecular FormulaC32H59CoN8NaO
Molecular Weight653.80 g/mol
Exact Mass653.40
IUPAC Namesodium;cobalt;hydride;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;hydrate
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O.[Co].[H-].[Na+]
InChIInChI=1S/C32H56N8.Co.Na.H2O.H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h17-40H,1-16H2;;;1H2;/q;;+1;;-1
InChIKeySMTYUVUFMVJRSA-UHFFFAOYSA-N
XLogP-1.11
TPSA127.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze sodium;cobalt;hydride;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;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;cobalt;hydride;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;hydrate?
The IUPAC name of sodium;cobalt;hydride;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;hydrate (CID 174505211) is sodium;cobalt;hydride;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;hydrate.
What is the SMILES notation for sodium;cobalt;hydride;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;hydrate?
The canonical SMILES for sodium;cobalt;hydride;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;hydrate is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O.[Co].[H-].[Na+].
What is the InChIKey of sodium;cobalt;hydride;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;hydrate?
The InChIKey is SMTYUVUFMVJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.Co.Na.H2O.H/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h17-40H,1-16H2;;;1H2;/q;;+1;;-1.
What are the key properties of sodium;cobalt;hydride;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;hydrate?
sodium;cobalt;hydride;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;hydrate has a molecular weight of 653.80 g/mol, XLogP of -1.11, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cobalt;hydride;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;hydrate is sourced from PubChem (CID 174505211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).