2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione

C42H58N4O4 — CID 11422540

About 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione

2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione (PubChem CID 11422540) has the molecular formula C42H58N4O4 and a molecular weight of 682.95 g/mol. Its IUPAC name is 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione
• PubChem CID: 11422540
• Molecular Formula: C42H58N4O4
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.45
• IUPAC Name: 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione
• SMILES: Cc1ccc2c(c1)C(=O)N(CCCN(CCCCCCN(CCCN1C(=O)c3ccc(C)cc3C1=O)C1CCCCC1)C1CCCCC1)C2=O
• InChI: InChI=1S/C42H58N4O4/c1-31-19-21-35-37(29-31)41(49)45(39(35)47)27-13-25-43(33-15-7-5-8-16-33)23-11-3-4-12-24-44(34-17-9-6-10-18-34)26-14-28-46-40(48)36-22-20-32(2)30-38(36)42(46)50/h19-22,29-30,33-34H,3-18,23-28H2,1-2H3
• InChIKey: AJIVYRHHGKFSDJ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione?

The IUPAC name of 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione (CID 11422540) is 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione?

The canonical SMILES for 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCCN(CCCCCCN(CCCN1C(=O)c3ccc(C)cc3C1=O)C1CCCCC1)C1CCCCC1)C2=O.

What is the InChIKey of 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione?

The InChIKey is AJIVYRHHGKFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O4/c1-31-19-21-35-37(29-31)41(49)45(39(35)47)27-13-25-43(33-15-7-5-8-16-33)23-11-3-4-12-24-44(34-17-9-6-10-18-34)26-14-28-46-40(48)36-22-20-32(2)30-38(36)42(46)50/h19-22,29-30,33-34H,3-18,23-28H2,1-2H3.

What are the key properties of 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione?

2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione has a molecular weight of 682.95 g/mol, XLogP of 7.81, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 11422540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).