N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide

C97H144N4O8 — CID 11542751

About N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide

N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide (PubChem CID 11542751) has the molecular formula C97H144N4O8 and a molecular weight of 1494.24 g/mol. Its IUPAC name is N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide
• PubChem CID: 11542751
• Molecular Formula: C97H144N4O8
• Molecular Weight: 1494.24 g/mol
• Exact Mass: 1493.10
• IUPAC Name: N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide
• SMILES: CCCCCCCCCCCCOc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4ccc(C(=O)Nc5cccnc5-c5ncccc5N)cc4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C97H144N4O8/c1-12-19-22-25-28-31-34-37-40-43-62-103-92-65-80(66-93(104-63-44-41-38-35-32-29-26-23-20-13-2)96(92)105-64-45-42-39-36-33-30-27-24-21-14-3)53-57-83-68-91(109-74-78(11)18-7)85(70-89(83)107-72-76(9)16-5)59-58-84-69-88(106-71-75(8)15-4)82(67-90(84)108-73-77(10)17-6)56-52-79-50-54-81(55-51-79)97(102)101-87-49-47-61-100-95(87)94-86(98)48-46-60-99-94/h46-61,65-70,75-78H,12-45,62-64,71-74,98H2,1-11H3,(H,101,102)/b56-52+,57-53+,59-58+/t75-,76-,77-,78-/m0/s1
• InChIKey: XZLZXXRECSQVMU-WTYZJVFMSA-N
• XLogP: 28.09
• TPSA: 145.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 61
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.24
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide?

The IUPAC name of N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide (CID 11542751) is N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide.

What is the SMILES notation for N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide?

The canonical SMILES for N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide is CCCCCCCCCCCCOc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(/C=C/c3cc(OC[C@@H](C)CC)c(/C=C/c4ccc(C(=O)Nc5cccnc5-c5ncccc5N)cc4)cc3OC[C@@H](C)CC)cc2OC[C@@H](C)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide?

The InChIKey is XZLZXXRECSQVMU-WTYZJVFMSA-N. The full InChI is InChI=1S/C97H144N4O8/c1-12-19-22-25-28-31-34-37-40-43-62-103-92-65-80(66-93(104-63-44-41-38-35-32-29-26-23-20-13-2)96(92)105-64-45-42-39-36-33-30-27-24-21-14-3)53-57-83-68-91(109-74-78(11)18-7)85(70-89(83)107-72-76(9)16-5)59-58-84-69-88(106-71-75(8)15-4)82(67-90(84)108-73-77(10)17-6)56-52-79-50-54-81(55-51-79)97(102)101-87-49-47-61-100-95(87)94-86(98)48-46-60-99-94/h46-61,65-70,75-78H,12-45,62-64,71-74,98H2,1-11H3,(H,101,102)/b56-52+,57-53+,59-58+/t75-,76-,77-,78-/m0/s1.

What are the key properties of N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide?

N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide has a molecular weight of 1494.24 g/mol, XLogP of 28.09, 61 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide is sourced from PubChem (CID 11542751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).