[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid

C26H42N2O6P2 — CID 22908825

IUPAC[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1ccc(NCCCCCCCCCCNc2ccc(P(=O)(O)O)cc2)cc1
InChIInChI=1S/C26H42N2O6P2/c1-3-33-36(32,34-4-2)26-19-15-24(16-20-26)28-22-12-10-8-6-5-7-9-11-21-27-23-13-17-25(18-14-23)35(29,30)31/h13-20,27-28H,3-12,21-22H2,1-2H3,(H2,29,30,31)
InChIKeySVRNSVXEEVSOOB-UHFFFAOYSA-N
MW540.58 g/mol
LogP6.03
Rot. Bonds19

About [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid

[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid (PubChem CID 22908825) has the molecular formula C26H42N2O6P2 and a molecular weight of 540.58 g/mol. Its IUPAC name is [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid
PubChem CID22908825
Molecular FormulaC26H42N2O6P2
Molecular Weight540.58 g/mol
Exact Mass540.25
IUPAC Name[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1ccc(NCCCCCCCCCCNc2ccc(P(=O)(O)O)cc2)cc1
InChIInChI=1S/C26H42N2O6P2/c1-3-33-36(32,34-4-2)26-19-15-24(16-20-26)28-22-12-10-8-6-5-7-9-11-21-27-23-13-17-25(18-14-23)35(29,30)31/h13-20,27-28H,3-12,21-22H2,1-2H3,(H2,29,30,31)
InChIKeySVRNSVXEEVSOOB-UHFFFAOYSA-N
XLogP6.03
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid?
The IUPAC name of [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid (CID 22908825) is [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid?
The canonical SMILES for [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid is CCOP(=O)(OCC)c1ccc(NCCCCCCCCCCNc2ccc(P(=O)(O)O)cc2)cc1.
What is the InChIKey of [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid?
The InChIKey is SVRNSVXEEVSOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O6P2/c1-3-33-36(32,34-4-2)26-19-15-24(16-20-26)28-22-12-10-8-6-5-7-9-11-21-27-23-13-17-25(18-14-23)35(29,30)31/h13-20,27-28H,3-12,21-22H2,1-2H3,(H2,29,30,31).
What are the key properties of [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid?
[4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid has a molecular weight of 540.58 g/mol, XLogP of 6.03, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(4-diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid is sourced from PubChem (CID 22908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).