dicopper;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-tetrasulfonate

C32H52Cu2N8O12S4 — CID 173034874

IUPACdicopper;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-tetrasulfonate
SMILESO=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2].[Cu+2]
InChIInChI=1S/C32H56N8O12S4.2Cu/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+2/p-4
InChIKeyVTSTZEOSWOLUOY-UHFFFAOYSA-J
MW996.17 g/mol
LogP-3.30
Rot. Bonds4

About dicopper;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-tetrasulfonate

dicopper;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-tetrasulfonate (PubChem CID 173034874) has the molecular formula C32H52Cu2N8O12S4 and a molecular weight of 996.17 g/mol. Its IUPAC name is dicopper;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-tetrasulfonate.

Molecular Properties

Compound Namedicopper;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-tetrasulfonate
PubChem CID173034874
Molecular FormulaC32H52Cu2N8O12S4
Molecular Weight996.17 g/mol
Exact Mass994.12
IUPAC Namedicopper;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-tetrasulfonate
SMILESO=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2].[Cu+2]
InChIInChI=1S/C32H56N8O12S4.2Cu/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+2/p-4
InChIKeyVTSTZEOSWOLUOY-UHFFFAOYSA-J
XLogP-3.30
TPSA325.04 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.17
LogP ≤ 5-3.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dicopper;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-tetrasulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;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-tetrasulfonate?
The IUPAC name of dicopper;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-tetrasulfonate (CID 173034874) is dicopper;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-tetrasulfonate.
What is the SMILES notation for dicopper;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-tetrasulfonate?
The canonical SMILES for dicopper;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-tetrasulfonate is O=S(=O)([O-])C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(S(=O)(=O)[O-])C(S(=O)(=O)[O-])C1S(=O)(=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;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-tetrasulfonate?
The InChIKey is VTSTZEOSWOLUOY-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H56N8O12S4.2Cu/c41-53(42,43)21-19-20(22(54(44,45)46)24(56(50,51)52)23(21)55(47,48)49)32-39-30-18-12-6-4-10-16(18)28(37-30)35-26-14-8-2-1-7-13(14)25(33-26)34-27-15-9-3-5-11-17(15)29(36-27)38-31(19)40-32;;/h13-40H,1-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+2/p-4.
What are the key properties of dicopper;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-tetrasulfonate?
dicopper;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-tetrasulfonate has a molecular weight of 996.17 g/mol, XLogP of -3.30, 4 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;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-tetrasulfonate is sourced from PubChem (CID 173034874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).