tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate

C33H39N4O9+ — CID 129250933

About tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate (PubChem CID 129250933) has the molecular formula C33H39N4O9+ and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate
• PubChem CID: 129250933
• Molecular Formula: C33H39N4O9+
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.27
• IUPAC Name: tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate
• SMILES: CC(C)(C)OC(=O)NCCC[n+]1ccc(Oc2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cn2)cc1
• InChI: InChI=1S/C33H38N4O9/c1-32(2,3)44-30(40)26(46-37-28(38)24-10-7-8-11-25(24)29(37)39)21-42-23-12-13-27(35-20-23)43-22-14-18-36(19-15-22)17-9-16-34-31(41)45-33(4,5)6/h7-8,10-15,18-20,26H,9,16-17,21H2,1-6H3/p+1
• InChIKey: ZHDGHWXSDDCCJQ-UHFFFAOYSA-O
• XLogP: 4.39
• TPSA: 146.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate?

The IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate (CID 129250933) is tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate.

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

The canonical SMILES for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate is CC(C)(C)OC(=O)NCCC[n+]1ccc(Oc2ccc(OCC(ON3C(=O)c4ccccc4C3=O)C(=O)OC(C)(C)C)cn2)cc1.

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

The InChIKey is ZHDGHWXSDDCCJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38N4O9/c1-32(2,3)44-30(40)26(46-37-28(38)24-10-7-8-11-25(24)29(37)39)21-42-23-12-13-27(35-20-23)43-22-14-18-36(19-15-22)17-9-16-34-31(41)45-33(4,5)6/h7-8,10-15,18-20,26H,9,16-17,21H2,1-6H3/p+1.

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

tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate has a molecular weight of 635.69 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate is sourced from PubChem (CID 129250933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).