disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid

C16H36N6Na2O9P2+2 — CID 123452847

IUPACdisodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C16H36N6O9P2.2Na/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);;/q;2*+1
InChIKeyWOQZTNSMVWJGGN-UHFFFAOYSA-N
MW564.43 g/mol
LogP-11.25
Rot. Bonds19

About disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid

disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 123452847) has the molecular formula C16H36N6Na2O9P2+2 and a molecular weight of 564.43 g/mol. Its IUPAC name is disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Namedisodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID123452847
Molecular FormulaC16H36N6Na2O9P2+2
Molecular Weight564.43 g/mol
Exact Mass564.18
IUPAC Namedisodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+]
InChIInChI=1S/C16H36N6O9P2.2Na/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);;/q;2*+1
InChIKeyWOQZTNSMVWJGGN-UHFFFAOYSA-N
XLogP-11.25
TPSA241.64 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 5-11.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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

[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-[[hydroxy(dimethoxy)phosphaniumyl]methyl]amino]methyl-hydroxy-dimethoxyphosphanium
CID 90883909
disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 123277985
[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 159064122
N-[2-(dimethylcarbamoylamino)ethyl]-3-(ethylamino)propanamide
CID 83111812
3-(ethylamino)-N-(2-methylpropyl)propanamide
CID 62832271
(2S)-3-[3-(ethylamino)propanoylamino]-2-hydroxypropanoic acid
CID 107835994
4-[3-(ethylamino)propanoylamino]butanoic acid
CID 62835343
N-[2-(ethylamino)ethyl]-3-methoxypropanamide
CID 62658774
N-[2-(ethylamino)ethyl]dodecanamide
CID 65426365
N-[4-(dimethylamino)butyl]-3-(ethylamino)propanamide
CID 62836694
3-[2-[2-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethylamino]ethylamino]ethylamino]-N-methylpropanamide
CID 143379058
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119508003

Frequently Asked Questions

What is the IUPAC name of disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 123452847) is disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid is CCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(C[P+]([O-])(O)O)C[P+]([O-])(O)O.[Na+].[Na+].
What is the InChIKey of disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is WOQZTNSMVWJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N6O9P2.2Na/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;;/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);;/q;2*+1.
What are the key properties of disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 564.43 g/mol, XLogP of -11.25, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 123452847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).