tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate

C18H66N6O24P6 — CID 139055133

IUPACtris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate
SMILESO.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/3C6H16N2.H6O18P6.6H2O/c3*7-5-3-1-2-4-6-8;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19;;;;;;/h3*1-8H2;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12);6*1H2
InChIKeyPJCGAGDDJSPKHX-UHFFFAOYSA-N
MW936.59 g/mol
LogP-10.95
Rot. Bonds15

About tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate

tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate (PubChem CID 139055133) has the molecular formula C18H66N6O24P6 and a molecular weight of 936.59 g/mol. Its IUPAC name is tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate.

Molecular Properties

Compound Nametris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate
PubChem CID139055133
Molecular FormulaC18H66N6O24P6
Molecular Weight936.59 g/mol
Exact Mass936.26
IUPAC Nametris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate
SMILESO.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/3C6H16N2.H6O18P6.6H2O/c3*7-5-3-1-2-4-6-8;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19;;;;;;/h3*1-8H2;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12);6*1H2
InChIKeyPJCGAGDDJSPKHX-UHFFFAOYSA-N
XLogP-10.95
TPSA651.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.59
LogP ≤ 5-10.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate?
The IUPAC name of tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate (CID 139055133) is tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate.
What is the SMILES notation for tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate?
The canonical SMILES for tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate is O.O.O.O.O.O.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+].
What is the InChIKey of tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate?
The InChIKey is PJCGAGDDJSPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H16N2.H6O18P6.6H2O/c3*7-5-3-1-2-4-6-8;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19;;;;;;/h3*1-8H2;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12);6*1H2.
What are the key properties of tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate?
tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate has a molecular weight of 936.59 g/mol, XLogP of -10.95, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-azaniumylhexylazanium);2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexahydrate is sourced from PubChem (CID 139055133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).