28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine

C89H175N3 — CID 118143510

About 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine

28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine (PubChem CID 118143510) has the molecular formula C89H175N3 and a molecular weight of 1287.40 g/mol. Its IUPAC name is 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine.

Molecular Properties

• Compound Name: 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine
• PubChem CID: 118143510
• Molecular Formula: C89H175N3
• Molecular Weight: 1287.40 g/mol
• Exact Mass: 1286.38
• IUPAC Name: 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine
• SMILES: CCCCCCCC/C=C\CCCCCCCC(CCCCCCCC(CCCCCC=CCC=CCCCCCCCCCCCC(N)CCCCCCCC(C)C)CCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)C)N(C)C
• InChI: InChI=1S/C89H175N3/c1-9-11-13-15-17-18-19-20-27-35-40-45-52-63-73-83-89(92(7)8)84-74-64-54-58-68-78-86(77-67-57-49-43-38-33-29-26-31-36-41-46-51-62-72-82-88(91(5)6)81-71-61-47-16-14-12-10-2)76-66-56-48-42-37-32-28-24-22-21-23-25-30-34-39-44-50-59-69-79-87(90)80-70-60-53-55-65-75-85(3)4/h20,22,24,26-27,31-32,37,85-89H,9-19,21,23,25,28-30,33-36,38-84,90H2,1-8H3/b24-22?,27-20-,31-26?,37-32?
• InChIKey: FQUXWVCMIDXVEC-PSRVMQPOSA-N
• XLogP: 30.24
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 78
• 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 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine?

The IUPAC name of 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine (CID 118143510) is 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine.

What is the SMILES notation for 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine?

The canonical SMILES for 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCC(CCCCCC=CCC=CCCCCCCCCCCCC(N)CCCCCCCC(C)C)CCCCCCCCC=CCCCCCCCC(CCCCCCCCC)N(C)C)N(C)C.

What is the InChIKey of 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine?

The InChIKey is FQUXWVCMIDXVEC-PSRVMQPOSA-N. The full InChI is InChI=1S/C89H175N3/c1-9-11-13-15-17-18-19-20-27-35-40-45-52-63-73-83-89(92(7)8)84-74-64-54-58-68-78-86(77-67-57-49-43-38-33-29-26-31-36-41-46-51-62-72-82-88(91(5)6)81-71-61-47-16-14-12-10-2)76-66-56-48-42-37-32-28-24-22-21-23-25-30-34-39-44-50-59-69-79-87(90)80-70-60-53-55-65-75-85(3)4/h20,22,24,26-27,31-32,37,85-89H,9-19,21,23,25,28-30,33-36,38-84,90H2,1-8H3/b24-22?,27-20-,31-26?,37-32?.

What are the key properties of 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine?

28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine has a molecular weight of 1287.40 g/mol, XLogP of 30.24, 78 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[(Z)-8-(dimethylamino)pentacos-16-enyl]-10-N,10-N,58-trimethylnonapentaconta-18,34,37-triene-10,50-diamine is sourced from PubChem (CID 118143510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).