3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite

C31H50IN4O6P — CID 143414388

About 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite

3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite (PubChem CID 143414388) has the molecular formula C31H50IN4O6P and a molecular weight of 732.64 g/mol. Its IUPAC name is 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite.

Molecular Properties

• Compound Name: 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite
• PubChem CID: 143414388
• Molecular Formula: C31H50IN4O6P
• Molecular Weight: 732.64 g/mol
• Exact Mass: 732.25
• IUPAC Name: 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1.CCCOOI
• InChI: InChI=1S/C28H43N4O4P.C3H7IO2/c1-22(2)32(23(3)4)37(35-21-11-16-29)36-24-14-19-30(20-15-24)17-9-5-6-10-18-31-27(33)25-12-7-8-13-26(25)28(31)34;1-2-3-5-6-4/h7-8,12-13,22-24H,5-6,9-11,14-15,17-21H2,1-4H3;2-3H2,1H3
• InChIKey: FJHFIUPYWSAHIO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 104.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite?

The IUPAC name of 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite (CID 143414388) is 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite.

What is the SMILES notation for 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite?

The canonical SMILES for 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite is CC(C)N(C(C)C)P(OCCC#N)OC1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1.CCCOOI.

What is the InChIKey of 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite?

The InChIKey is FJHFIUPYWSAHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N4O4P.C3H7IO2/c1-22(2)32(23(3)4)37(35-21-11-16-29)36-24-14-19-30(20-15-24)17-9-5-6-10-18-31-27(33)25-12-7-8-13-26(25)28(31)34;1-2-3-5-6-4/h7-8,12-13,22-24H,5-6,9-11,14-15,17-21H2,1-4H3;2-3H2,1H3.

What are the key properties of 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite?

3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite has a molecular weight of 732.64 g/mol, XLogP of 7.29, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[6-(1,3-dioxoisoindol-2-yl)hexyl]piperidin-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;propoxy hypoiodite is sourced from PubChem (CID 143414388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).