hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide

C6H6Na6O21P6 — CID 169442477

IUPAChexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide
SMILES[2H]C12OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC21[2H].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O21P6.6Na/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;/q;6*+1/p-6/i1D,2D,3D,4D,5D,6D;;;;;;
InChIKeyDTOYSAZRROROSE-KRIAGEGCSA-H
MW743.91 g/mol
LogP-21.76
Rot. Bonds

About hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide

hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide (PubChem CID 169442477) has the molecular formula C6H6Na6O21P6 and a molecular weight of 743.91 g/mol. Its IUPAC name is hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide.

Molecular Properties

Compound Namehexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide
PubChem CID169442477
Molecular FormulaC6H6Na6O21P6
Molecular Weight743.91 g/mol
Exact Mass743.76
IUPAC Namehexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide
SMILES[2H]C12OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC21[2H].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O21P6.6Na/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;/q;6*+1/p-6/i1D,2D,3D,4D,5D,6D;;;;;;
InChIKeyDTOYSAZRROROSE-KRIAGEGCSA-H
XLogP-21.76
TPSA323.85 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 5-21.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide?
The IUPAC name of hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide (CID 169442477) is hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide.
What is the SMILES notation for hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide?
The canonical SMILES for hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide is [2H]C12OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC1([2H])C1([2H])OP(=O)([O-])OP(=O)([O-])OC21[2H].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide?
The InChIKey is DTOYSAZRROROSE-KRIAGEGCSA-H. The full InChI is InChI=1S/C6H12O21P6.6Na/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;/q;6*+1/p-6/i1D,2D,3D,4D,5D,6D;;;;;;.
What are the key properties of hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide?
hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide has a molecular weight of 743.91 g/mol, XLogP of -21.76, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;1,2,8,9,15,16-hexadeuterio-4,6,11,13,18,20-hexaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide is sourced from PubChem (CID 169442477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).