diazanium;2-[bis(phosphonatomethyl)amino]ethanol

C4H17N3O7P2-2 — CID 139597526

IUPACdiazanium;2-[bis(phosphonatomethyl)amino]ethanol
SMILESO=P([O-])([O-])CN(CCO)CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H13NO7P2.2H3N/c6-2-1-5(3-13(7,8)9)4-14(10,11)12;;/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12);2*1H3/p-2
InChIKeyVSBAYBKIVFSFPR-UHFFFAOYSA-L
MW281.14 g/mol
LogP-3.22
Rot. Bonds6

About diazanium;2-[bis(phosphonatomethyl)amino]ethanol

diazanium;2-[bis(phosphonatomethyl)amino]ethanol (PubChem CID 139597526) has the molecular formula C4H17N3O7P2-2 and a molecular weight of 281.14 g/mol. Its IUPAC name is diazanium;2-[bis(phosphonatomethyl)amino]ethanol.

Molecular Properties

Compound Namediazanium;2-[bis(phosphonatomethyl)amino]ethanol
PubChem CID139597526
Molecular FormulaC4H17N3O7P2-2
Molecular Weight281.14 g/mol
Exact Mass281.06
IUPAC Namediazanium;2-[bis(phosphonatomethyl)amino]ethanol
SMILESO=P([O-])([O-])CN(CCO)CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C4H13NO7P2.2H3N/c6-2-1-5(3-13(7,8)9)4-14(10,11)12;;/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12);2*1H3/p-2
InChIKeyVSBAYBKIVFSFPR-UHFFFAOYSA-L
XLogP-3.22
TPSA222.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
CID 139796493
octaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139596350
heptaazanium;N-[2-[bis(phosphonatomethyl)amino]ethyl]-N,N',N'-tris(phosphonatomethyl)ethane-1,2-diamine
CID 139598087
diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
CID 139597306
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
CID 90477617
octasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139597076
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
octapotassium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56844047
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 170846888
diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
CID 139595023

Frequently Asked Questions

What is the IUPAC name of diazanium;2-[bis(phosphonatomethyl)amino]ethanol?
The IUPAC name of diazanium;2-[bis(phosphonatomethyl)amino]ethanol (CID 139597526) is diazanium;2-[bis(phosphonatomethyl)amino]ethanol.
What is the SMILES notation for diazanium;2-[bis(phosphonatomethyl)amino]ethanol?
The canonical SMILES for diazanium;2-[bis(phosphonatomethyl)amino]ethanol is O=P([O-])([O-])CN(CCO)CP(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-[bis(phosphonatomethyl)amino]ethanol?
The InChIKey is VSBAYBKIVFSFPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H13NO7P2.2H3N/c6-2-1-5(3-13(7,8)9)4-14(10,11)12;;/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12);2*1H3/p-2.
What are the key properties of diazanium;2-[bis(phosphonatomethyl)amino]ethanol?
diazanium;2-[bis(phosphonatomethyl)amino]ethanol has a molecular weight of 281.14 g/mol, XLogP of -3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-[bis(phosphonatomethyl)amino]ethanol is sourced from PubChem (CID 139597526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).