[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate

C73H108N10O12+2 — CID 153491191

About [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate

[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate (PubChem CID 153491191) has the molecular formula C73H108N10O12+2 and a molecular weight of 1317.72 g/mol. Its IUPAC name is [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate
• PubChem CID: 153491191
• Molecular Formula: C73H108N10O12+2
• Molecular Weight: 1317.72 g/mol
• Exact Mass: 1316.81
• IUPAC Name: [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate
• SMILES: CCCC[N+]1(Cc2ccc(OC(C)=O)c(OCC(/C=N/CCOCCOCC(C)(C)COCCOCC/N=C/C(COc3cc(C[N+]4(CCCC)CCCCC4C(=O)Nc4c(C)cccc4C)ccc3OC(C)=O)=N\N)=N/N)c2)CCCCC1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C73H106N10O12/c1-11-13-33-82(35-17-15-25-63(82)71(86)78-69-53(3)21-19-22-54(69)4)47-59-27-29-65(94-57(7)84)67(43-59)92-49-61(80-74)45-76-31-37-88-39-41-90-51-73(9,10)52-91-42-40-89-38-32-77-46-62(81-75)50-93-68-44-60(28-30-66(68)95-58(8)85)48-83(34-14-12-2)36-18-16-26-64(83)72(87)79-70-55(5)23-20-24-56(70)6/h19-24,27-30,43-46,63-64H,11-18,25-26,31-42,47-52H2,1-10H3,(H4-2,74,75,76,77,78,79,86,87)/p+2
• InChIKey: WOKFLCMTSQUYKQ-UHFFFAOYSA-P
• XLogP: 10.71
• TPSA: 267.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.72
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate?

The IUPAC name of [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate (CID 153491191) is [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate.

What is the SMILES notation for [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate?

The canonical SMILES for [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate is CCCC[N+]1(Cc2ccc(OC(C)=O)c(OCC(/C=N/CCOCCOCC(C)(C)COCCOCC/N=C/C(COc3cc(C[N+]4(CCCC)CCCCC4C(=O)Nc4c(C)cccc4C)ccc3OC(C)=O)=N\N)=N/N)c2)CCCCC1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate?

The InChIKey is WOKFLCMTSQUYKQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C73H106N10O12/c1-11-13-33-82(35-17-15-25-63(82)71(86)78-69-53(3)21-19-22-54(69)4)47-59-27-29-65(94-57(7)84)67(43-59)92-49-61(80-74)45-76-31-37-88-39-41-90-51-73(9,10)52-91-42-40-89-38-32-77-46-62(81-75)50-93-68-44-60(28-30-66(68)95-58(8)85)48-83(34-14-12-2)36-18-16-26-64(83)72(87)79-70-55(5)23-20-24-56(70)6/h19-24,27-30,43-46,63-64H,11-18,25-26,31-42,47-52H2,1-10H3,(H4-2,74,75,76,77,78,79,86,87)/p+2.

What are the key properties of [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate?

[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate has a molecular weight of 1317.72 g/mol, XLogP of 10.71, 40 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 153491191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).