[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid

C26H38N2O8P2 — CID 22908820

IUPAC[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C26H38N2O8P2/c29-21-27(23-11-15-25(16-12-23)37(31,32)33)19-9-7-5-3-1-2-4-6-8-10-20-28(22-30)24-13-17-26(18-14-24)38(34,35)36/h11-18,21-22H,1-10,19-20H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyOMNUXYTWAHZBDZ-UHFFFAOYSA-N
MW568.54 g/mol
LogP3.82
Rot. Bonds19

About [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid

[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid (PubChem CID 22908820) has the molecular formula C26H38N2O8P2 and a molecular weight of 568.54 g/mol. Its IUPAC name is [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid
PubChem CID22908820
Molecular FormulaC26H38N2O8P2
Molecular Weight568.54 g/mol
Exact Mass568.21
IUPAC Name[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C26H38N2O8P2/c29-21-27(23-11-15-25(16-12-23)37(31,32)33)19-9-7-5-3-1-2-4-6-8-10-20-28(22-30)24-13-17-26(18-14-24)38(34,35)36/h11-18,21-22H,1-10,19-20H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyOMNUXYTWAHZBDZ-UHFFFAOYSA-N
XLogP3.82
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid?
The IUPAC name of [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid (CID 22908820) is [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid is O=CN(CCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid?
The InChIKey is OMNUXYTWAHZBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8P2/c29-21-27(23-11-15-25(16-12-23)37(31,32)33)19-9-7-5-3-1-2-4-6-8-10-20-28(22-30)24-13-17-26(18-14-24)38(34,35)36/h11-18,21-22H,1-10,19-20H2,(H2,31,32,33)(H2,34,35,36).
What are the key properties of [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid?
[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid has a molecular weight of 568.54 g/mol, XLogP of 3.82, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 22908820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).