bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide

C12H30N2O16P4 — CID 91668036

IUPACbis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide
SMILESO=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/2C6H15NO3.O10P4/c2*8-4-1-7(2-5-9)3-6-10;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12/h2*8-10H,1-6H2;
InChIKeyIBRPFWFINFEQIC-UHFFFAOYSA-N
MW582.27 g/mol
LogP-0.91
Rot. Bonds12

About bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide

bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide (PubChem CID 91668036) has the molecular formula C12H30N2O16P4 and a molecular weight of 582.27 g/mol. Its IUPAC name is bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide.

Molecular Properties

Compound Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide
PubChem CID91668036
Molecular FormulaC12H30N2O16P4
Molecular Weight582.27 g/mol
Exact Mass582.05
IUPAC Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide
SMILESO=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/2C6H15NO3.O10P4/c2*8-4-1-7(2-5-9)3-6-10;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12/h2*8-10H,1-6H2;
InChIKeyIBRPFWFINFEQIC-UHFFFAOYSA-N
XLogP-0.91
TPSA251.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide with MolForge

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Related Compounds

copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
2-[bis(2-hydroxyethyl)amino]ethanol;cobalt
CID 161104033
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755
2-[bis(2-hydroxyethyl)amino]ethanol;nickel(2+)
CID 159992570
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
2-[bis(2-hydroxyethyl)amino]ethanol;copper;hydrate
CID 88718210
2-[bis(2-hydroxyethyl)amino]ethanol;titanium(4+);zirconium(4+)
CID 159674696
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;chloride
CID 23700456
tetrakis(2-[bis(2-hydroxyethyl)amino]ethanol);dihydroxy(oxo)zirconium
CID 173005624
dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate
CID 139142088
copper;2-[bis(2-hydroxyethyl)amino]ethanol;sulfate;pentahydrate
CID 174895365

Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide?
The IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide (CID 91668036) is bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide.
What is the SMILES notation for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide?
The canonical SMILES for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide is O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.OCCN(CCO)CCO.OCCN(CCO)CCO.
What is the InChIKey of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide?
The InChIKey is IBRPFWFINFEQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO3.O10P4/c2*8-4-1-7(2-5-9)3-6-10;1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12/h2*8-10H,1-6H2;.
What are the key properties of bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide?
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide has a molecular weight of 582.27 g/mol, XLogP of -0.91, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(2-hydroxyethyl)amino]ethanol);2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide is sourced from PubChem (CID 91668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).