tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide

C35H43IN4O8 — CID 129250465

About tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide (PubChem CID 129250465) has the molecular formula C35H43IN4O8 and a molecular weight of 774.65 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide
• PubChem CID: 129250465
• Molecular Formula: C35H43IN4O8
• Molecular Weight: 774.65 g/mol
• Exact Mass: 774.21
• IUPAC Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide
• SMILES: C[n+]1cc(-c2ccc(OCC(C)(ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)ccc1NCCNC(=O)OC(C)(C)C.[I-]
• InChI: InChI=1S/C35H42N4O8.HI/c1-33(2,3)45-31(42)35(7,47-39-29(40)26-11-9-10-12-27(26)30(39)41)22-44-25-16-13-23(14-17-25)24-15-18-28(38(8)21-24)36-19-20-37-32(43)46-34(4,5)6;/h9-18,21H,19-20,22H2,1-8H3,(H,37,43);1H
• InChIKey: HMTYPEDJXDRXKS-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.65
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide?

The IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide (CID 129250465) is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide.

What is the SMILES notation for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide?

The canonical SMILES for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide is C[n+]1cc(-c2ccc(OCC(C)(ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cc2)ccc1NCCNC(=O)OC(C)(C)C.[I-].

What is the InChIKey of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide?

The InChIKey is HMTYPEDJXDRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O8.HI/c1-33(2,3)45-31(42)35(7,47-39-29(40)26-11-9-10-12-27(26)30(39)41)22-44-25-16-13-23(14-17-25)24-15-18-28(38(8)21-24)36-19-20-37-32(43)46-34(4,5)6;/h9-18,21H,19-20,22H2,1-8H3,(H,37,43);1H.

What are the key properties of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide?

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide has a molecular weight of 774.65 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide is sourced from PubChem (CID 129250465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).