N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid

C12H48N4O18P6 — CID 162177359

IUPACN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
SMILESCP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.6CH5O3P/c7-1-3-9-5-6-10-4-2-8;6*1-5(2,3)4/h9-10H,1-8H2;6*1H3,(H2,2,3,4)
InChIKeyZOOHCSLRGZFPTK-UHFFFAOYSA-N
MW722.37 g/mol
LogP-3.15
Rot. Bonds7

About N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid (PubChem CID 162177359) has the molecular formula C12H48N4O18P6 and a molecular weight of 722.37 g/mol. Its IUPAC name is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid.

Molecular Properties

Compound NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
PubChem CID162177359
Molecular FormulaC12H48N4O18P6
Molecular Weight722.37 g/mol
Exact Mass722.14
IUPAC NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
SMILESCP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.6CH5O3P/c7-1-3-9-5-6-10-4-2-8;6*1-5(2,3)4/h9-10H,1-8H2;6*1H3,(H2,2,3,4)
InChIKeyZOOHCSLRGZFPTK-UHFFFAOYSA-N
XLogP-3.15
TPSA421.28 Ų
H-Bond Donors16
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.37
LogP ≤ 5-3.15
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;N'-[2-(propylamino)ethyl]ethane-1,2-diamine
CID 174938120
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;2-methylprop-1-ene
CID 88832699
2-(2-aminoethylamino)ethanol;phosphoric acid
CID 88523857
ethane-1,2-diamine;methylphosphonic acid
CID 19349473
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
pentadecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;pentaphosphate
CID 175158292
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid?
The IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid (CID 162177359) is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid.
What is the SMILES notation for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid?
The canonical SMILES for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid is CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)O.NCCNCCNCCN.
What is the InChIKey of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid?
The InChIKey is ZOOHCSLRGZFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N4.6CH5O3P/c7-1-3-9-5-6-10-4-2-8;6*1-5(2,3)4/h9-10H,1-8H2;6*1H3,(H2,2,3,4).
What are the key properties of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid?
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid has a molecular weight of 722.37 g/mol, XLogP of -3.15, 7 rotatable bonds, 16 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid is sourced from PubChem (CID 162177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).