tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))

C32H56N8Na4O14S4V2 — CID 173227947

IUPACtetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))
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.O=[V+2].O=[V+2].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H56N8O12S4.4Na.2O.2V.4H/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;4*+1;;;2*+2;4*-1/p-4
InChIKeyKEWIGIVPJVJJON-UHFFFAOYSA-J
MW1098.96 g/mol
LogP-15.08
Rot. Bonds4

About tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))

tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) (PubChem CID 173227947) has the molecular formula C32H56N8Na4O14S4V2 and a molecular weight of 1098.96 g/mol. Its IUPAC name is tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)).

Molecular Properties

Compound Nametetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))
PubChem CID173227947
Molecular FormulaC32H56N8Na4O14S4V2
Molecular Weight1098.96 g/mol
Exact Mass1098.13
IUPAC Nametetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))
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.O=[V+2].O=[V+2].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H56N8O12S4.4Na.2O.2V.4H/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;4*+1;;;2*+2;4*-1/p-4
InChIKeyKEWIGIVPJVJJON-UHFFFAOYSA-J
XLogP-15.08
TPSA359.18 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.96
LogP ≤ 5-15.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))?
The IUPAC name of tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) (CID 173227947) is tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)).
What is the SMILES notation for tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))?
The canonical SMILES for tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) 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.O=[V+2].O=[V+2].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))?
The InChIKey is KEWIGIVPJVJJON-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H56N8O12S4.4Na.2O.2V.4H/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;4*+1;;;2*+2;4*-1/p-4.
What are the key properties of tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+))?
tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) has a molecular weight of 1098.96 g/mol, XLogP of -15.08, 4 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;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-5,6,7,8-tetrasulfonate;bis(oxovanadium(2+)) is sourced from PubChem (CID 173227947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).