[1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate

C128H212N2O10 — CID 102421910

About [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate

[1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate (PubChem CID 102421910) has the molecular formula C128H212N2O10 and a molecular weight of 1939.11 g/mol. Its IUPAC name is [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate.

Molecular Properties

• Compound Name: [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate
• PubChem CID: 102421910
• Molecular Formula: C128H212N2O10
• Molecular Weight: 1939.11 g/mol
• Exact Mass: 1937.61
• IUPAC Name: [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate
• SMILES: CCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2cnc(-c3ncc(OC(=O)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4ccccc34)c3ccccc23)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C128H212N2O10/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-89-99-133-117-105-111(106-118(134-100-90-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125(117)137-103-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)127(131)139-121-109-129-123(115-97-87-85-95-113(115)121)124-116-98-88-86-96-114(116)122(110-130-124)140-128(132)112-107-119(135-101-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)126(138-104-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(108-112)136-102-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-88,95-98,105-110H,7-84,89-94,99-104H2,1-6H3
• InChIKey: QBIYXAGUKPQSRJ-UHFFFAOYSA-N
• XLogP: 42.05
• TPSA: 133.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 101
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.11
LogP ≤ 5	42.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate?

The IUPAC name of [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate (CID 102421910) is [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate.

What is the SMILES notation for [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate?

The canonical SMILES for [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2cnc(-c3ncc(OC(=O)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4ccccc34)c3ccccc23)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate?

The InChIKey is QBIYXAGUKPQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H212N2O10/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-89-99-133-117-105-111(106-118(134-100-90-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125(117)137-103-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)127(131)139-121-109-129-123(115-97-87-85-95-113(115)121)124-116-98-88-86-96-114(116)122(110-130-124)140-128(132)112-107-119(135-101-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)126(138-104-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(108-112)136-102-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-88,95-98,105-110H,7-84,89-94,99-104H2,1-6H3.

What are the key properties of [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate?

[1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate has a molecular weight of 1939.11 g/mol, XLogP of 42.05, 101 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate is sourced from PubChem (CID 102421910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).