1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide

C48H84N6O10 — CID 158781560

About 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide

1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide (PubChem CID 158781560) has the molecular formula C48H84N6O10 and a molecular weight of 905.23 g/mol. Its IUPAC name is 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide
• PubChem CID: 158781560
• Molecular Formula: C48H84N6O10
• Molecular Weight: 905.23 g/mol
• Exact Mass: 904.62
• IUPAC Name: 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide
• SMILES: CCc1cc(C(=O)NC(CCC(=O)NCCCCCCOC)C(=O)NCCCCCCOC)cc(C(=O)NC(CCC(=O)NCCCCCCOC)C(=O)NCCCCCCOC)c1
• InChI: InChI=1S/C48H84N6O10/c1-6-38-35-39(45(57)53-41(47(59)51-29-17-9-13-21-33-63-4)23-25-43(55)49-27-15-7-11-19-31-61-2)37-40(36-38)46(58)54-42(48(60)52-30-18-10-14-22-34-64-5)24-26-44(56)50-28-16-8-12-20-32-62-3/h35-37,41-42H,6-34H2,1-5H3,(H,49,55)(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,58)
• InChIKey: UXGPRIVLVZBMBO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 211.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.23
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide (CID 158781560) is 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide is CCc1cc(C(=O)NC(CCC(=O)NCCCCCCOC)C(=O)NCCCCCCOC)cc(C(=O)NC(CCC(=O)NCCCCCCOC)C(=O)NCCCCCCOC)c1.

What is the InChIKey of 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide?

The InChIKey is UXGPRIVLVZBMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N6O10/c1-6-38-35-39(45(57)53-41(47(59)51-29-17-9-13-21-33-63-4)23-25-43(55)49-27-15-7-11-19-31-61-2)37-40(36-38)46(58)54-42(48(60)52-30-18-10-14-22-34-64-5)24-26-44(56)50-28-16-8-12-20-32-62-3/h35-37,41-42H,6-34H2,1-5H3,(H,49,55)(H,50,56)(H,51,59)(H,52,60)(H,53,57)(H,54,58).

What are the key properties of 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide?

1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide has a molecular weight of 905.23 g/mol, XLogP of 5.30, 41 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 158781560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).