[[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium

C52H65N10O9+ — CID 168969807

About [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium

[[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium (PubChem CID 168969807) has the molecular formula C52H65N10O9+ and a molecular weight of 974.15 g/mol. Its IUPAC name is [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium.

Molecular Properties

• Compound Name: [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium
• PubChem CID: 168969807
• Molecular Formula: C52H65N10O9+
• Molecular Weight: 974.15 g/mol
• Exact Mass: 973.49
• IUPAC Name: [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium
• SMILES: N/C(=N\C(=[NH2+])c1ccncc1)C1(Nc2cccc(C(=O)NCc3cccc(OCCCCCCOCCOCCOCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCNCC1
• InChI: InChI=1S/C52H64N10O9/c53-47(37-16-21-55-22-17-37)60-51(54)52(19-23-56-24-20-52)61-39-10-6-9-38(33-39)48(65)57-34-36-8-5-11-40(32-36)71-26-4-2-1-3-25-68-28-30-70-31-29-69-27-18-46(64)58-43-13-7-12-41-42(43)35-62(50(41)67)44-14-15-45(63)59-49(44)66/h5-13,16-17,21-22,32-33,44,56,61H,1-4,14-15,18-20,23-31,34-35H2,(H,57,65)(H,58,64)(H3,53,54,60)(H,59,63,66)/p+1
• InChIKey: ANYPBQWTHKVUHW-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 262.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.15
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium?

The IUPAC name of [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium (CID 168969807) is [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium.

What is the SMILES notation for [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium?

The canonical SMILES for [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium is N/C(=N\C(=[NH2+])c1ccncc1)C1(Nc2cccc(C(=O)NCc3cccc(OCCCCCCOCCOCCOCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCNCC1.

What is the InChIKey of [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium?

The InChIKey is ANYPBQWTHKVUHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H64N10O9/c53-47(37-16-21-55-22-17-37)60-51(54)52(19-23-56-24-20-52)61-39-10-6-9-38(33-39)48(65)57-34-36-8-5-11-40(32-36)71-26-4-2-1-3-25-68-28-30-70-31-29-69-27-18-46(64)58-43-13-7-12-41-42(43)35-62(50(41)67)44-14-15-45(63)59-49(44)66/h5-13,16-17,21-22,32-33,44,56,61H,1-4,14-15,18-20,23-31,34-35H2,(H,57,65)(H,58,64)(H3,53,54,60)(H,59,63,66)/p+1.

What are the key properties of [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium?

[[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium has a molecular weight of 974.15 g/mol, XLogP of 2.89, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[amino-[4-[3-[[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]methylcarbamoyl]anilino]piperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium is sourced from PubChem (CID 168969807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).