copper;azane;bis(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)

C64H113CuN17O6S2 — CID 173289299

IUPACcopper;azane;bis(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)
SMILESN.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2]
InChIInChI=1S/2C32H56N8O3S.Cu.H3N/c2*41-44(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;;/h2*16-40H,1-15H2,(H,41,42,43);;1H3/q;;+2;/p-2
InChIKeyVYSUEUMCPBFZCN-UHFFFAOYSA-L
MW1344.40 g/mol
LogP2.42
Rot. Bonds2

About copper;azane;bis(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)

copper;azane;bis(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) (PubChem CID 173289299) has the molecular formula C64H113CuN17O6S2 and a molecular weight of 1344.40 g/mol. Its IUPAC name is copper;azane;bis(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).

Molecular Properties

Compound Namecopper;azane;bis(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)
PubChem CID173289299
Molecular FormulaC64H113CuN17O6S2
Molecular Weight1344.40 g/mol
Exact Mass1342.78
IUPAC Namecopper;azane;bis(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)
SMILESN.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2]
InChIInChI=1S/2C32H56N8O3S.Cu.H3N/c2*41-44(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;;/h2*16-40H,1-15H2,(H,41,42,43);;1H3/q;;+2;/p-2
InChIKeyVYSUEUMCPBFZCN-UHFFFAOYSA-L
XLogP2.42
TPSA341.88 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.40
LogP ≤ 52.42
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze copper;azane;bis(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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;azane;bis(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)?
The IUPAC name of copper;azane;bis(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 173289299) is copper;azane;bis(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).
What is the SMILES notation for copper;azane;bis(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)?
The canonical SMILES for copper;azane;bis(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) is N.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2].
What is the InChIKey of copper;azane;bis(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)?
The InChIKey is VYSUEUMCPBFZCN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H56N8O3S.Cu.H3N/c2*41-44(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;;/h2*16-40H,1-15H2,(H,41,42,43);;1H3/q;;+2;/p-2.
What are the key properties of copper;azane;bis(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)?
copper;azane;bis(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) has a molecular weight of 1344.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for copper;azane;bis(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) is sourced from PubChem (CID 173289299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).