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

C54H69N10O9+ — CID 168970110

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

[[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium (PubChem CID 168970110) has the molecular formula C54H69N10O9+ and a molecular weight of 1002.21 g/mol. Its IUPAC name is [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium.

Molecular Properties

• Compound Name: [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium
• PubChem CID: 168970110
• Molecular Formula: C54H69N10O9+
• Molecular Weight: 1002.21 g/mol
• Exact Mass: 1001.52
• IUPAC Name: [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium
• SMILES: C[C@@H](NC(=O)c1cccc(NC2(/C(N)=N/C(=[NH2+])c3ccncc3)CCN(C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C54H68N10O9/c1-37(58-50(67)40-9-7-10-41(35-40)62-54(22-26-63(2)27-23-54)53(56)61-49(55)39-19-24-57-25-20-39)38-13-15-42(16-14-38)73-29-6-4-3-5-28-70-31-33-72-34-32-71-30-21-48(66)59-45-12-8-11-43-44(45)36-64(52(43)69)46-17-18-47(65)60-51(46)68/h7-16,19-20,24-25,35,37,46,62H,3-6,17-18,21-23,26-34,36H2,1-2H3,(H,58,67)(H,59,66)(H3,55,56,61)(H,60,65,68)/p+1/t37-,46?/m1/s1
• InChIKey: FKRHJCVKWDNYSE-DIKSTQFWSA-O
• XLogP: 3.79
• TPSA: 253.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.21
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
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-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium?

The IUPAC name of [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium (CID 168970110) is [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium.

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

The canonical SMILES for [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium is C[C@@H](NC(=O)c1cccc(NC2(/C(N)=N/C(=[NH2+])c3ccncc3)CCN(C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is FKRHJCVKWDNYSE-DIKSTQFWSA-O. The full InChI is InChI=1S/C54H68N10O9/c1-37(58-50(67)40-9-7-10-41(35-40)62-54(22-26-63(2)27-23-54)53(56)61-49(55)39-19-24-57-25-20-39)38-13-15-42(16-14-38)73-29-6-4-3-5-28-70-31-33-72-34-32-71-30-21-48(66)59-45-12-8-11-43-44(45)36-64(52(43)69)46-17-18-47(65)60-51(46)68/h7-16,19-20,24-25,35,37,46,62H,3-6,17-18,21-23,26-34,36H2,1-2H3,(H,58,67)(H,59,66)(H3,55,56,61)(H,60,65,68)/p+1/t37-,46?/m1/s1.

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

[[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium has a molecular weight of 1002.21 g/mol, XLogP of 3.79, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[amino-[4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-1-methylpiperidin-4-yl]methylidene]amino]-pyridin-4-ylmethylidene]azanium is sourced from PubChem (CID 168970110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).