1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea

C133H247N5O7 — CID 161376398

About 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea

1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea (PubChem CID 161376398) has the molecular formula C133H247N5O7 and a molecular weight of 2028.47 g/mol. Its IUPAC name is 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea
• PubChem CID: 161376398
• Molecular Formula: C133H247N5O7
• Molecular Weight: 2028.47 g/mol
• Exact Mass: 2026.91
• IUPAC Name: 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCN(CCCN)CCCCN(CCCCCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC)CCCNC(=O)NCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C133H247N5O7/c1-7-13-19-25-31-37-43-49-55-61-64-70-76-82-88-102-120-140-127-130(143-123-105-91-85-79-73-67-58-52-46-40-34-28-22-16-10-4)110-96-94-98-114-137(118-108-112-134)116-100-101-117-138(115-99-95-97-111-131(144-124-106-92-86-80-74-68-59-53-47-41-35-29-23-17-11-5)128-141-121-103-89-83-77-71-65-62-56-50-44-38-32-26-20-14-8-2)119-109-113-135-133(139)136-126-132(145-125-107-93-87-81-75-69-60-54-48-42-36-30-24-18-12-6)129-142-122-104-90-84-78-72-66-63-57-51-45-39-33-27-21-15-9-3/h31-42,49-60,130-132H,7-30,43-48,61-129,134H2,1-6H3,(H2,135,136,139)/b37-31-,38-32-,39-33-,40-34-,41-35-,42-36-,55-49-,56-50-,57-51-,58-52-,59-53-,60-54-
• InChIKey: MRHFOKMEPLEPQI-SFEDGCHSSA-N
• XLogP: 39.45
• TPSA: 129.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 122
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2028.47
LogP ≤ 5	39.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea?

The IUPAC name of 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea (CID 161376398) is 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea.

What is the SMILES notation for 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea?

The canonical SMILES for 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCN(CCCN)CCCCN(CCCCCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC)CCCNC(=O)NCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea?

The InChIKey is MRHFOKMEPLEPQI-SFEDGCHSSA-N. The full InChI is InChI=1S/C133H247N5O7/c1-7-13-19-25-31-37-43-49-55-61-64-70-76-82-88-102-120-140-127-130(143-123-105-91-85-79-73-67-58-52-46-40-34-28-22-16-10-4)110-96-94-98-114-137(118-108-112-134)116-100-101-117-138(115-99-95-97-111-131(144-124-106-92-86-80-74-68-59-53-47-41-35-29-23-17-11-5)128-141-121-103-89-83-77-71-65-62-56-50-44-38-32-26-20-14-8-2)119-109-113-135-133(139)136-126-132(145-125-107-93-87-81-75-69-60-54-48-42-36-30-24-18-12-6)129-142-122-104-90-84-78-72-66-63-57-51-45-39-33-27-21-15-9-3/h31-42,49-60,130-132H,7-30,43-48,61-129,134H2,1-6H3,(H2,135,136,139)/b37-31-,38-32-,39-33-,40-34-,41-35-,42-36-,55-49-,56-50-,57-51-,58-52-,59-53-,60-54-.

What are the key properties of 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea?

1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea has a molecular weight of 2028.47 g/mol, XLogP of 39.45, 122 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea is sourced from PubChem (CID 161376398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).