2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate

C6H24N4O8P2 — CID 139067237

IUPAC2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate
SMILESO=P([O-])(O)O.O=P([O-])([O-])O.[NH3+]CCN(CC[NH3+])CC[NH3+]
InChIInChI=1S/C6H18N4.2H3O4P/c7-1-4-10(5-2-8)6-3-9;2*1-5(2,3)4/h1-9H2;2*(H3,1,2,3,4)
InChIKeyFXMCVOYEUCFILE-UHFFFAOYSA-N
MW342.23 g/mol
LogP-7.74
Rot. Bonds6

About 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate

2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate (PubChem CID 139067237) has the molecular formula C6H24N4O8P2 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate.

Molecular Properties

Compound Name2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate
PubChem CID139067237
Molecular FormulaC6H24N4O8P2
Molecular Weight342.23 g/mol
Exact Mass342.11
IUPAC Name2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate
SMILESO=P([O-])(O)O.O=P([O-])([O-])O.[NH3+]CCN(CC[NH3+])CC[NH3+]
InChIInChI=1S/C6H18N4.2H3O4P/c7-1-4-10(5-2-8)6-3-9;2*1-5(2,3)4/h1-9H2;2*(H3,1,2,3,4)
InChIKeyFXMCVOYEUCFILE-UHFFFAOYSA-N
XLogP-7.74
TPSA250.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 5-7.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,7,10-Tetraazacyclododecane-1,7-bis(methanephosphonicacid)
CID 387350
Phosphonic acid, P,P'-[iminobis(2,1-ethanediyliminomethylene)]bis-, N,N-bis(phosphonomethyl) deriv., sodium salt (1:?)
CID 90659401
Phosphonic acid, P-[[[2-[(2-aminoethyl)amino]ethyl]amino]methyl]-, N,N-bis(phosphonomethyl) deriv., sodium salt (1:?)
CID 6455903
Phosphoric acid--N~1~,N~1'~-[azanediyldi(ethane-2,1-diyl)]di(ethane-1,2-diamine) (1/1)
CID 6455839
[4,10-Bis(phosphonomethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]methylphosphonic acid
CID 393900
[7-(Phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 387351
Phosphonic acid, P,P'-[[[2-[[2-[(phosphonomethyl)amino]ethyl]amino]ethyl]imino]bis(methylene)]bis-, N-(phosphonomethyl) deriv.
CID 173062
{Azanediylbis[(ethane-2,1-diyl)nitrilobis(methylene)]}tetrakis(phosphonic acid)
CID 11386054
[({2-[(Phosphonomethyl)amino]ethyl}azanediyl)bis(methylene)]bis(phosphonic acid)
CID 13908204
N'-(2-aminoethyl)ethane-1,2-diamine;phosphoric acid
CID 18615312
[2-Aminoethyl(phosphonomethyl)amino]methylphosphonic acid
CID 13159889
N,N,N',N'-Tetramethylethylenediammonium Dihydrogendiphosphate Dihydrate
CID 139055132

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate?
The IUPAC name of 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate (CID 139067237) is 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate.
What is the SMILES notation for 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate?
The canonical SMILES for 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate is O=P([O-])(O)O.O=P([O-])([O-])O.[NH3+]CCN(CC[NH3+])CC[NH3+].
What is the InChIKey of 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate?
The InChIKey is FXMCVOYEUCFILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N4.2H3O4P/c7-1-4-10(5-2-8)6-3-9;2*1-5(2,3)4/h1-9H2;2*(H3,1,2,3,4).
What are the key properties of 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate?
2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate has a molecular weight of 342.23 g/mol, XLogP of -7.74, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-azaniumylethyl)amino]ethylazanium;dihydrogen phosphate;hydrogen phosphate is sourced from PubChem (CID 139067237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).