[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium

C37H36N2O2P+ — CID 158311490

IUPAC[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium
SMILESCCc1ccc(O)c(/C=N/CC/N=C/c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc2O)c1
InChIInChI=1S/C37H35N2O2P/c1-2-29-18-20-36(40)31(24-29)26-38-22-23-39-27-32-25-30(19-21-37(32)41)28-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-21,24-27H,2,22-23,28H2,1H3,(H-,38,39,40,41)/p+1
InChIKeyYQQDRJDKFHUZMK-UHFFFAOYSA-O
MW571.68 g/mol
LogP6.69
Rot. Bonds11

About [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium

[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium (PubChem CID 158311490) has the molecular formula C37H36N2O2P+ and a molecular weight of 571.68 g/mol. Its IUPAC name is [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium
PubChem CID158311490
Molecular FormulaC37H36N2O2P+
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium
SMILESCCc1ccc(O)c(/C=N/CC/N=C/c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc2O)c1
InChIInChI=1S/C37H35N2O2P/c1-2-29-18-20-36(40)31(24-29)26-38-22-23-39-27-32-25-30(19-21-37(32)41)28-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-21,24-27H,2,22-23,28H2,1H3,(H-,38,39,40,41)/p+1
InChIKeyYQQDRJDKFHUZMK-UHFFFAOYSA-O
XLogP6.69
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium?
The IUPAC name of [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium (CID 158311490) is [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium?
The canonical SMILES for [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium is CCc1ccc(O)c(/C=N/CC/N=C/c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc2O)c1.
What is the InChIKey of [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium?
The InChIKey is YQQDRJDKFHUZMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H35N2O2P/c1-2-29-18-20-36(40)31(24-29)26-38-22-23-39-27-32-25-30(19-21-37(32)41)28-42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-21,24-27H,2,22-23,28H2,1H3,(H-,38,39,40,41)/p+1.
What are the key properties of [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium?
[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium has a molecular weight of 571.68 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 158311490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).