29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine

C89H175N3 — CID 118341461

About 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine

29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine (PubChem CID 118341461) has the molecular formula C89H175N3 and a molecular weight of 1287.40 g/mol. Its IUPAC name is 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine.

Molecular Properties

• Compound Name: 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine
• PubChem CID: 118341461
• Molecular Formula: C89H175N3
• Molecular Weight: 1287.40 g/mol
• Exact Mass: 1286.38
• IUPAC Name: 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine
• SMILES: CCCCCC=CCC=CCCCCCCCCCCCC(N)CCCCCCC(CCCCCCCCC=CCCCCCCCC(CCCCCCCC)N(C)C)C(C)(C)CCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)C
• InChI: InChI=1S/C89H175N3/c1-10-13-16-19-22-23-24-25-26-27-28-29-33-38-43-48-54-59-69-78-86(90)79-70-65-64-68-77-85(76-67-58-53-47-42-37-32-30-34-39-44-49-55-62-73-82-87(91(6)7)80-71-60-21-18-15-12-3)89(4,5)84-75-66-57-51-46-41-36-31-35-40-45-50-56-63-74-83-88(92(8)9)81-72-61-52-20-17-14-11-2/h22-23,25-26,30-31,34-35,85-88H,10-21,24,27-29,32-33,36-84,90H2,1-9H3
• InChIKey: ISFSEUAVFOXFBJ-UHFFFAOYSA-N
• XLogP: 30.24
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 77
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.40
LogP ≤ 5	30.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine?

The IUPAC name of 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine (CID 118341461) is 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine.

What is the SMILES notation for 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine?

The canonical SMILES for 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine is CCCCCC=CCC=CCCCCCCCCCCCC(N)CCCCCCC(CCCCCCCCC=CCCCCCCCC(CCCCCCCC)N(C)C)C(C)(C)CCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)C.

What is the InChIKey of 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine?

The InChIKey is ISFSEUAVFOXFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H175N3/c1-10-13-16-19-22-23-24-25-26-27-28-29-33-38-43-48-54-59-69-78-86(90)79-70-65-64-68-77-85(76-67-58-53-47-42-37-32-30-34-39-44-49-55-62-73-82-87(91(6)7)80-71-60-21-18-15-12-3)89(4,5)84-75-66-57-51-46-41-36-31-35-40-45-50-56-63-74-83-88(92(8)9)81-72-61-52-20-17-14-11-2/h22-23,25-26,30-31,34-35,85-88H,10-21,24,27-29,32-33,36-84,90H2,1-9H3.

What are the key properties of 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine?

29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine has a molecular weight of 1287.40 g/mol, XLogP of 30.24, 77 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[18-(dimethylamino)hexacos-9-enyl]-10-N,10-N,28,28-tetramethylheptapentaconta-18,48,51-triene-10,36-diamine is sourced from PubChem (CID 118341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).