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

C32H57N8NaNiO3S — CID 175012872

IUPACsodium;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
SMILESO=S(=O)(O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[H-].[Na+].[Ni]
InChIInChI=1S/C32H56N8O3S.Na.Ni.H/c41-44(42,43)23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;;;/h16-40H,1-15H2,(H,41,42,43);;;/q;+1;;-1
InChIKeyCLIHMFLTHRUIHK-UHFFFAOYSA-N
MW715.61 g/mol
LogP-1.41
Rot. Bonds1

About 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

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 (PubChem CID 175012872) has the molecular formula C32H57N8NaNiO3S and a molecular weight of 715.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID175012872
Molecular FormulaC32H57N8NaNiO3S
Molecular Weight715.61 g/mol
Exact Mass714.35
IUPAC Namesodium;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
SMILESO=S(=O)(O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[H-].[Na+].[Ni]
InChIInChI=1S/C32H56N8O3S.Na.Ni.H/c41-44(42,43)23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;;;/h16-40H,1-15H2,(H,41,42,43);;;/q;+1;;-1
InChIKeyCLIHMFLTHRUIHK-UHFFFAOYSA-N
XLogP-1.41
TPSA150.61 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.61
LogP ≤ 5-1.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(O)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[H-].[Na+].[Ni].
What is the InChIKey of 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?
The InChIKey is CLIHMFLTHRUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8O3S.Na.Ni.H/c41-44(42,43)23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;;;/h16-40H,1-15H2,(H,41,42,43);;;/q;+1;;-1.
What are the key properties of 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?
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 has a molecular weight of 715.61 g/mol, XLogP of -1.41, 1 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175012872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).