[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid

C28H42N2O8P2 — CID 22908863

IUPAC[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C28H42N2O8P2/c31-23-29(25-13-17-27(18-14-25)39(33,34)35)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(24-32)26-15-19-28(20-16-26)40(36,37)38/h13-20,23-24H,1-12,21-22H2,(H2,33,34,35)(H2,36,37,38)
InChIKeyIAPMVMKLYSCSSR-UHFFFAOYSA-N
MW596.60 g/mol
LogP4.60
Rot. Bonds21

About [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid

[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid (PubChem CID 22908863) has the molecular formula C28H42N2O8P2 and a molecular weight of 596.60 g/mol. Its IUPAC name is [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid
PubChem CID22908863
Molecular FormulaC28H42N2O8P2
Molecular Weight596.60 g/mol
Exact Mass596.24
IUPAC Name[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C28H42N2O8P2/c31-23-29(25-13-17-27(18-14-25)39(33,34)35)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(24-32)26-15-19-28(20-16-26)40(36,37)38/h13-20,23-24H,1-12,21-22H2,(H2,33,34,35)(H2,36,37,38)
InChIKeyIAPMVMKLYSCSSR-UHFFFAOYSA-N
XLogP4.60
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 54.60
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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Related Compounds

tris(N,N-diethylaniline);phosphoric acid
CID 170845545
Benzenamine, N,N-diethyl-, phosphate (2:3)
CID 170846108
[2-[formyl-[8-(N-formyl-2-phosphonoanilino)octyl]amino]phenyl]phosphonic acid
CID 22908809
[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid
CID 22908815
[4-[formyl-[12-(N-formyl-4-phosphonoanilino)dodecyl]amino]phenyl]phosphonic acid
CID 22908820
[4-[formyl-[13-(N-formyl-4-phosphonoanilino)tridecyl]amino]phenyl]phosphonic acid
CID 22908821
2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid
CID 22908822
2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid
CID 22908824
[4-[10-(4-Diethoxyphosphorylanilino)decylamino]phenyl]phosphonic acid
CID 22908825
[2-[8-(2-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid
CID 22908827
[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid
CID 22908830
tetrasodium;N-[8-(N-formyl-4-phosphonatoanilino)octyl]-N-(4-phosphonatophenyl)formamide
CID 22908831

Frequently Asked Questions

What is the IUPAC name of [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid?
The IUPAC name of [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid (CID 22908863) is [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid is O=CN(CCCCCCCCCCCCCCN(C=O)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid?
The InChIKey is IAPMVMKLYSCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O8P2/c31-23-29(25-13-17-27(18-14-25)39(33,34)35)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(24-32)26-15-19-28(20-16-26)40(36,37)38/h13-20,23-24H,1-12,21-22H2,(H2,33,34,35)(H2,36,37,38).
What are the key properties of [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid?
[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid has a molecular weight of 596.60 g/mol, XLogP of 4.60, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 22908863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).