2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid

C6H25N4O23P3 — CID 173068563

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.3HNO3.H4O7P2.H3O4P/c8-4-1-7(2-5-9)3-6-10;3*2-1(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h8-10H,1-6H2;3*(H,2,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyTZPACYVDANKIMB-UHFFFAOYSA-N
MW614.19 g/mol
LogP-4.52
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid

2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid (PubChem CID 173068563) has the molecular formula C6H25N4O23P3 and a molecular weight of 614.19 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid
PubChem CID173068563
Molecular FormulaC6H25N4O23P3
Molecular Weight614.19 g/mol
Exact Mass614.01
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.3HNO3.H4O7P2.H3O4P/c8-4-1-7(2-5-9)3-6-10;3*2-1(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h8-10H,1-6H2;3*(H,2,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)
InChIKeyTZPACYVDANKIMB-UHFFFAOYSA-N
XLogP-4.52
TPSA456.09 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 5-4.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
2-[bis(2-hydroxyethyl)amino]ethanol;methylphosphonic acid
CID 160646043
CID 172744978
CID 172744978
azane;nitric acid;phosphoric acid
CID 173051793
dicopper;bis(2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanolate);dinitrate
CID 139142088
2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid
CID 173139303
2-[ethyl(2-hydroxyethyl)amino]ethanol;phosphoric acid
CID 19082538
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
manganese;phosphono dihydrogen phosphate;phosphoric acid
CID 174967015
N-(2-hydroxyethyl)-N-methylnitramide;nitric acid
CID 23619411
potassium;azane;nitric acid;phosphoric acid;nitrate
CID 174647976
potassium;azane;nitric acid;phosphoric acid;nitrate
CID 174659814

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid (CID 173068563) is 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid is O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid?
The InChIKey is TZPACYVDANKIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.3HNO3.H4O7P2.H3O4P/c8-4-1-7(2-5-9)3-6-10;3*2-1(3)4;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h8-10H,1-6H2;3*(H,2,3,4);(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid?
2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid has a molecular weight of 614.19 g/mol, XLogP of -4.52, 8 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 173068563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).