disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid

C13H32N4Na2O7P2+2 — CID 123277985

IUPACdisodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCCNCCCNCCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C13H32N4O7P2.2Na/c1-2-5-14-6-3-7-15-8-4-9-16-13(18)10-17(11-25(19,20)21)12-26(22,23)24;;/h14-15H,2-12H2,1H3,(H,16,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1
InChIKeyCZWATQJQDXFEEP-UHFFFAOYSA-N
MW464.35 g/mol
LogP-9.09
Rot. Bonds16

About disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid

disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 123277985) has the molecular formula C13H32N4Na2O7P2+2 and a molecular weight of 464.35 g/mol. Its IUPAC name is disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Namedisodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID123277985
Molecular FormulaC13H32N4Na2O7P2+2
Molecular Weight464.35 g/mol
Exact Mass464.15
IUPAC Namedisodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCCNCCCNCCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C13H32N4O7P2.2Na/c1-2-5-14-6-3-7-15-8-4-9-16-13(18)10-17(11-25(19,20)21)12-26(22,23)24;;/h14-15H,2-12H2,1H3,(H,16,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1
InChIKeyCZWATQJQDXFEEP-UHFFFAOYSA-N
XLogP-9.09
TPSA183.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 5-9.09
H-Bond Donors ≤ 57
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

disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 123452847
trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium
CID 91319208
2-(diethylamino)-N-[3-[[2-(diethylamino)acetyl]amino]propyl]acetamide;dihydrochloride
CID 24832330
N-butyl-2-(diethylamino)acetamide
CID 54813643
N-[5-[5-(propylamino)pentylamino]pentyl]propanamide
CID 58435562
2-[2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethylamino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]-N-decylacetamide
CID 118180371
N-dodecyl-2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(2-oxopentadecyl)amino]acetamide
CID 146409282
N-butyl-2-(dipropylamino)acetamide
CID 54817378
2-(diethylamino)-N-[3-(methylamino)propyl]acetamide
CID 119429887
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
CID 138548504
2-[bis(2-hydroxyethyl)amino]-N-propylacetamide
CID 60686308
2-[ethyl(propyl)amino]-N-propylacetamide
CID 135183244

Frequently Asked Questions

What is the IUPAC name of disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 123277985) is disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid is CCCNCCCNCCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+].
What is the InChIKey of disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is CZWATQJQDXFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N4O7P2.2Na/c1-2-5-14-6-3-7-15-8-4-9-16-13(18)10-17(11-25(19,20)21)12-26(22,23)24;;/h14-15H,2-12H2,1H3,(H,16,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1.
What are the key properties of disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid?
disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 464.35 g/mol, XLogP of -9.09, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 123277985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).