[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid

C22H30N2O8P2 — CID 22908809

IUPAC[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCN(C=O)c1ccccc1P(=O)(O)O)c1ccccc1P(=O)(O)O
InChIInChI=1S/C22H30N2O8P2/c25-17-23(19-11-5-7-13-21(19)33(27,28)29)15-9-3-1-2-4-10-16-24(18-26)20-12-6-8-14-22(20)34(30,31)32/h5-8,11-14,17-18H,1-4,9-10,15-16H2,(H2,27,28,29)(H2,30,31,32)
InChIKeyJGJHUJCPTALLBT-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.26
Rot. Bonds15

About [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid

[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid (PubChem CID 22908809) has the molecular formula C22H30N2O8P2 and a molecular weight of 512.44 g/mol. Its IUPAC name is [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid
PubChem CID22908809
Molecular FormulaC22H30N2O8P2
Molecular Weight512.44 g/mol
Exact Mass512.15
IUPAC Name[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCN(C=O)c1ccccc1P(=O)(O)O)c1ccccc1P(=O)(O)O
InChIInChI=1S/C22H30N2O8P2/c25-17-23(19-11-5-7-13-21(19)33(27,28)29)15-9-3-1-2-4-10-16-24(18-26)20-12-6-8-14-22(20)34(30,31)32/h5-8,11-14,17-18H,1-4,9-10,15-16H2,(H2,27,28,29)(H2,30,31,32)
InChIKeyJGJHUJCPTALLBT-UHFFFAOYSA-N
XLogP2.26
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.26
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 [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid?
The IUPAC name of [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid (CID 22908809) is [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid is O=CN(CCCCCCCCN(C=O)c1ccccc1P(=O)(O)O)c1ccccc1P(=O)(O)O.
What is the InChIKey of [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid?
The InChIKey is JGJHUJCPTALLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8P2/c25-17-23(19-11-5-7-13-21(19)33(27,28)29)15-9-3-1-2-4-10-16-24(18-26)20-12-6-8-14-22(20)34(30,31)32/h5-8,11-14,17-18H,1-4,9-10,15-16H2,(H2,27,28,29)(H2,30,31,32).
What are the key properties of [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid?
[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid has a molecular weight of 512.44 g/mol, XLogP of 2.26, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 22908809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).