diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine

C3H14N3O9P3-4 — CID 139597306

IUPACdiazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
SMILESO=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C3H12NO9P3.2H3N/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);2*1H3/p-4
InChIKeyUJWIANNBICCRFG-UHFFFAOYSA-J
MW329.08 g/mol
LogP-4.35
Rot. Bonds6

About diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine

diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine (PubChem CID 139597306) has the molecular formula C3H14N3O9P3-4 and a molecular weight of 329.08 g/mol. Its IUPAC name is diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine.

Molecular Properties

Compound Namediazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
PubChem CID139597306
Molecular FormulaC3H14N3O9P3-4
Molecular Weight329.08 g/mol
Exact Mass329.00
IUPAC Namediazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
SMILESO=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C3H12NO9P3.2H3N/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);2*1H3/p-4
InChIKeyUJWIANNBICCRFG-UHFFFAOYSA-J
XLogP-4.35
TPSA265.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 5-4.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
undecaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56841295
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
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
diazanium;2-[bis(phosphonatomethyl)amino]ethanol
CID 139597526
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
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
tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
CID 56841330
diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
CID 139595023
disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
CID 139796493

Frequently Asked Questions

What is the IUPAC name of diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine?
The IUPAC name of diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine (CID 139597306) is diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine.
What is the SMILES notation for diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine?
The canonical SMILES for diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine is O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine?
The InChIKey is UJWIANNBICCRFG-UHFFFAOYSA-J. The full InChI is InChI=1S/C3H12NO9P3.2H3N/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);2*1H3/p-4.
What are the key properties of diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine?
diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine has a molecular weight of 329.08 g/mol, XLogP of -4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine is sourced from PubChem (CID 139597306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).