3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide

C98H172N2O8 — CID 102112474

About 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide

3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide (PubChem CID 102112474) has the molecular formula C98H172N2O8 and a molecular weight of 1506.46 g/mol. Its IUPAC name is 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
• PubChem CID: 102112474
• Molecular Formula: C98H172N2O8
• Molecular Weight: 1506.46 g/mol
• Exact Mass: 1505.31
• IUPAC Name: 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
• SMILES: CCCCCCCCCCCCOc1cc(C(=O)NCCCCC#CC#CCCCCNC(=O)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C98H172N2O8/c1-7-13-19-25-31-37-47-55-63-71-79-103-91-85-89(86-92(104-80-72-64-56-48-38-32-26-20-14-8-2)95(91)107-83-75-67-59-51-41-35-29-23-17-11-5)97(101)99-77-69-61-53-45-43-44-46-54-62-70-78-100-98(102)90-87-93(105-81-73-65-57-49-39-33-27-21-15-9-3)96(108-84-76-68-60-52-42-36-30-24-18-12-6)94(88-90)106-82-74-66-58-50-40-34-28-22-16-10-4/h85-88H,7-42,47-84H2,1-6H3,(H,99,101)(H,100,102)
• InChIKey: BELODPWPZCGZAJ-UHFFFAOYSA-N
• XLogP: 29.99
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 82
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1506.46
LogP ≤ 5	29.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide?

The IUPAC name of 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide (CID 102112474) is 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide.

What is the SMILES notation for 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide?

The canonical SMILES for 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide is CCCCCCCCCCCCOc1cc(C(=O)NCCCCC#CC#CCCCCNC(=O)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide?

The InChIKey is BELODPWPZCGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H172N2O8/c1-7-13-19-25-31-37-47-55-63-71-79-103-91-85-89(86-92(104-80-72-64-56-48-38-32-26-20-14-8-2)95(91)107-83-75-67-59-51-41-35-29-23-17-11-5)97(101)99-77-69-61-53-45-43-44-46-54-62-70-78-100-98(102)90-87-93(105-81-73-65-57-49-39-33-27-21-15-9-3)96(108-84-76-68-60-52-42-36-30-24-18-12-6)94(88-90)106-82-74-66-58-50-40-34-28-22-16-10-4/h85-88H,7-42,47-84H2,1-6H3,(H,99,101)(H,100,102).

What are the key properties of 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide?

3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide has a molecular weight of 1506.46 g/mol, XLogP of 29.99, 82 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide is sourced from PubChem (CID 102112474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).