18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C42H80N6O11 — CID 123839913

About 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 123839913) has the molecular formula C42H80N6O11 and a molecular weight of 845.13 g/mol. Its IUPAC name is 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 123839913
• Molecular Formula: C42H80N6O11
• Molecular Weight: 845.13 g/mol
• Exact Mass: 844.59
• IUPAC Name: 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CNC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC
• InChI: InChI=1S/C42H80N6O11/c1-43-36(42(55)44-2)20-17-18-24-46-39(51)34-58-32-31-57-29-27-48-40(52)35-59-33-30-56-28-26-47-38(50)22-19-25-45-37(49)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-41(53)54/h36,43H,3-35H2,1-2H3,(H,44,55)(H,45,49)(H,46,51)(H,47,50)(H,48,52)(H,53,54)
• InChIKey: NKGFOFNTOQVJFW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 231.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.13
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 123839913) is 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CNC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC.

What is the InChIKey of 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is NKGFOFNTOQVJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N6O11/c1-43-36(42(55)44-2)20-17-18-24-46-39(51)34-58-32-31-57-29-27-48-40(52)35-59-33-30-56-28-26-47-38(50)22-19-25-45-37(49)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-23-41(53)54/h36,43H,3-35H2,1-2H3,(H,44,55)(H,45,49)(H,46,51)(H,47,50)(H,48,52)(H,53,54).

What are the key properties of 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 845.13 g/mol, XLogP of 3.13, 44 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).