4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol

C37H57NO2 — CID 90658102

IUPAC4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol
SMILESCOc1cc(O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1N
InChIInChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+
InChIKeyJTLNJQPPHCEOEJ-FRICUITQSA-N
MW547.87 g/mol
LogP11.12
Rot. Bonds18

About 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol

4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol (PubChem CID 90658102) has the molecular formula C37H57NO2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol.

Molecular Properties

Compound Name4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol
PubChem CID90658102
Molecular FormulaC37H57NO2
Molecular Weight547.87 g/mol
Exact Mass547.44
IUPAC Name4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol
SMILESCOc1cc(O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1N
InChIInChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+
InChIKeyJTLNJQPPHCEOEJ-FRICUITQSA-N
XLogP11.12
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol?
The IUPAC name of 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol (CID 90658102) is 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol.
What is the SMILES notation for 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol?
The canonical SMILES for 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol is COc1cc(O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1N.
What is the InChIKey of 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol?
The InChIKey is JTLNJQPPHCEOEJ-FRICUITQSA-N. The full InChI is InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+.
What are the key properties of 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol?
4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol has a molecular weight of 547.87 g/mol, XLogP of 11.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxyphenol is sourced from PubChem (CID 90658102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).