[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid

C10H28N3O9P3 — CID 167081663

IUPAC[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
SMILESCCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H28N3O9P3/c1-3-12(9-24(17,18)19)6-7-13(10-25(20,21)22)5-4-11(2)8-23(14,15)16/h3-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyMGQKCEYSQXJZBY-UHFFFAOYSA-N
MW427.27 g/mol
LogP-1.05
Rot. Bonds13

About [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid

[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid (PubChem CID 167081663) has the molecular formula C10H28N3O9P3 and a molecular weight of 427.27 g/mol. Its IUPAC name is [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
PubChem CID167081663
Molecular FormulaC10H28N3O9P3
Molecular Weight427.27 g/mol
Exact Mass427.10
IUPAC Name[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
SMILESCCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H28N3O9P3/c1-3-12(9-24(17,18)19)6-7-13(10-25(20,21)22)5-4-11(2)8-23(14,15)16/h3-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyMGQKCEYSQXJZBY-UHFFFAOYSA-N
XLogP-1.05
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.27
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid?
The IUPAC name of [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid (CID 167081663) is [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid.
What is the SMILES notation for [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid?
The canonical SMILES for [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid is CCN(CCN(CCN(C)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid?
The InChIKey is MGQKCEYSQXJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H28N3O9P3/c1-3-12(9-24(17,18)19)6-7-13(10-25(20,21)22)5-4-11(2)8-23(14,15)16/h3-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid?
[ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid has a molecular weight of 427.27 g/mol, XLogP of -1.05, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[2-[2-[methyl(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 167081663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).