[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

C12H28N2O10P2 — CID 59449890

IUPAC[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESNCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28N2O10P2/c13-3-5-22-7-9-24-10-8-23-6-4-14-11(15)1-2-12(25(16,17)18)26(19,20)21/h12H,1-10,13H2,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyLXMDDEIBAJJNGP-UHFFFAOYSA-N
MW422.31 g/mol
LogP-1.43
Rot. Bonds16

About [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (PubChem CID 59449890) has the molecular formula C12H28N2O10P2 and a molecular weight of 422.31 g/mol. Its IUPAC name is [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
PubChem CID59449890
Molecular FormulaC12H28N2O10P2
Molecular Weight422.31 g/mol
Exact Mass422.12
IUPAC Name[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESNCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28N2O10P2/c13-3-5-22-7-9-24-10-8-23-6-4-14-11(15)1-2-12(25(16,17)18)26(19,20)21/h12H,1-10,13H2,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyLXMDDEIBAJJNGP-UHFFFAOYSA-N
XLogP-1.43
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 162756086
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
6-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178049768
[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449910
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 145049533
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propylpropanamide
CID 176761961
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-9-hydroxynonanamide
CID 155740106
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide
CID 166997918
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 88921275

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (CID 59449890) is [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is NCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The InChIKey is LXMDDEIBAJJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O10P2/c13-3-5-22-7-9-24-10-8-23-6-4-14-11(15)1-2-12(25(16,17)18)26(19,20)21/h12H,1-10,13H2,(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid has a molecular weight of 422.31 g/mol, XLogP of -1.43, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 59449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).