[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid

C27H40N2O8P2 — CID 22908821

IUPAC[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C27H40N2O8P2/c30-22-28(24-12-16-26(17-13-24)38(32,33)34)20-10-8-6-4-2-1-3-5-7-9-11-21-29(23-31)25-14-18-27(19-15-25)39(35,36)37/h12-19,22-23H,1-11,20-21H2,(H2,32,33,34)(H2,35,36,37)
InChIKeyRCQLPMYYUDUXIN-UHFFFAOYSA-N
MW582.57 g/mol
LogP4.21
Rot. Bonds20

About [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid

[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid (PubChem CID 22908821) has the molecular formula C27H40N2O8P2 and a molecular weight of 582.57 g/mol. Its IUPAC name is [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid
PubChem CID22908821
Molecular FormulaC27H40N2O8P2
Molecular Weight582.57 g/mol
Exact Mass582.23
IUPAC Name[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C27H40N2O8P2/c30-22-28(24-12-16-26(17-13-24)38(32,33)34)20-10-8-6-4-2-1-3-5-7-9-11-21-29(23-31)25-14-18-27(19-15-25)39(35,36)37/h12-19,22-23H,1-11,20-21H2,(H2,32,33,34)(H2,35,36,37)
InChIKeyRCQLPMYYUDUXIN-UHFFFAOYSA-N
XLogP4.21
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 54.21
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-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid?
The IUPAC name of [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid (CID 22908821) is [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid is O=CN(CCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid?
The InChIKey is RCQLPMYYUDUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O8P2/c30-22-28(24-12-16-26(17-13-24)38(32,33)34)20-10-8-6-4-2-1-3-5-7-9-11-21-29(23-31)25-14-18-27(19-15-25)39(35,36)37/h12-19,22-23H,1-11,20-21H2,(H2,32,33,34)(H2,35,36,37).
What are the key properties of [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid?
[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid has a molecular weight of 582.57 g/mol, XLogP of 4.21, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 22908821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).