bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium

C92H170N7O4+ — CID 123486285

About bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium

bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium (PubChem CID 123486285) has the molecular formula C92H170N7O4+ and a molecular weight of 1438.42 g/mol. Its IUPAC name is bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium.

Molecular Properties

• Compound Name: bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium
• PubChem CID: 123486285
• Molecular Formula: C92H170N7O4+
• Molecular Weight: 1438.42 g/mol
• Exact Mass: 1437.33
• IUPAC Name: bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium
• SMILES: CCCC=CCC=CCCCCCCCCCC(CCCCCCCCC=CCC=CCCCC)CCC(=O)CNC(=O)NCCC[N+](CCCN)(CCCN)CCNC(=O)NCC(=O)CCC(CCCCCCCCC=CCC=CCCCC)CCCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C92H169N7O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-88(71-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-76-90(101)86-98-92(103)96-80-84-99(81-66-77-93,82-67-78-94)83-68-79-95-91(102)97-85-89(100)75-73-87(69-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h14,18-21,23-26,30-33,35-37,87-88H,5-13,15-17,22,27-29,34,38-86,93-94H2,1-4H3,(H3-,95,96,97,98,102,103)/p+1
• InChIKey: NUSMURATKQDLAF-UHFFFAOYSA-O
• XLogP: 25.06
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 80
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.42
LogP ≤ 5	25.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium?

The IUPAC name of bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium (CID 123486285) is bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium.

What is the SMILES notation for bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium?

The canonical SMILES for bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium is CCCC=CCC=CCCCCCCCCCC(CCCCCCCCC=CCC=CCCCC)CCC(=O)CNC(=O)NCCC[N+](CCCN)(CCCN)CCNC(=O)NCC(=O)CCC(CCCCCCCCC=CCC=CCCCC)CCCCCCCCC=CCC=CCCCCC.

What is the InChIKey of bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium?

The InChIKey is NUSMURATKQDLAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C92H169N7O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72-88(71-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-76-90(101)86-98-92(103)96-80-84-99(81-66-77-93,82-67-78-94)83-68-79-95-91(102)97-85-89(100)75-73-87(69-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h14,18-21,23-26,30-33,35-37,87-88H,5-13,15-17,22,27-29,34,38-86,93-94H2,1-4H3,(H3-,95,96,97,98,102,103)/p+1.

What are the key properties of bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium?

bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium has a molecular weight of 1438.42 g/mol, XLogP of 25.06, 80 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-aminopropyl)-[3-[(5-heptadeca-10,13-dienyl-2-oxodocosa-14,17-dienyl)carbamoylamino]propyl]-[2-[(5-heptadeca-9,12-dienyl-2-oxotricosa-14,17-dienyl)carbamoylamino]ethyl]azanium is sourced from PubChem (CID 123486285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).