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

C40H54N4O4 — CID 10009514

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

2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione (PubChem CID 10009514) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione
• PubChem CID: 10009514
• Molecular Formula: C40H54N4O4
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.41
• IUPAC Name: 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCN1C(=O)c2ccccc2C1=O)C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C40H54N4O4/c45-37-33-21-9-10-22-34(33)38(46)43(37)29-15-27-41(31-17-5-3-6-18-31)25-13-1-2-14-26-42(32-19-7-4-8-20-32)28-16-30-44-39(47)35-23-11-12-24-36(35)40(44)48/h9-12,21-24,31-32H,1-8,13-20,25-30H2
• InChIKey: IPFHFZGETVWVEB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	7.19
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-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione (CID 10009514) is 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCN1C(=O)c2ccccc2C1=O)C1CCCCC1)C1CCCCC1.

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

The InChIKey is IPFHFZGETVWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/c45-37-33-21-9-10-22-34(33)38(46)43(37)29-15-27-41(31-17-5-3-6-18-31)25-13-1-2-14-26-42(32-19-7-4-8-20-32)28-16-30-44-39(47)35-23-11-12-24-36(35)40(44)48/h9-12,21-24,31-32H,1-8,13-20,25-30H2.

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

2-[3-[cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione has a molecular weight of 654.90 g/mol, XLogP of 7.19, 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-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 10009514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).