N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide

C42H51N6O4S2+ — CID 123748428

About N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide

N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide (PubChem CID 123748428) has the molecular formula C42H51N6O4S2+ and a molecular weight of 768.04 g/mol. Its IUPAC name is N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide
• PubChem CID: 123748428
• Molecular Formula: C42H51N6O4S2+
• Molecular Weight: 768.04 g/mol
• Exact Mass: 767.34
• IUPAC Name: N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide
• SMILES: C=CC=C/C(C=Cc1ccc(N2CCC(O)C2)cc1)=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccccc1C=Cc1ccc(N2CCC(O)C2)cc1
• InChI: InChI=1S/C42H50N6O4S2/c1-2-3-6-35(14-8-33-10-16-37(17-11-33)47-25-20-39(49)30-47)45-29-41(51)43-22-27-53-54-28-23-44-42(52)32-46-24-5-4-7-36(46)15-9-34-12-18-38(19-13-34)48-26-21-40(50)31-48/h2-19,24,39-40,49-50H,1,20-23,25-32H2,(H-,43,44,51,52)/p+1/b6-3?,14-8?,45-35+
• InChIKey: QXXJPYCTAYCACB-KXTZAQQVSA-O
• XLogP: 4.80
• TPSA: 121.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide?

The IUPAC name of N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide (CID 123748428) is N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide.

What is the SMILES notation for N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide?

The canonical SMILES for N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide is C=CC=C/C(C=Cc1ccc(N2CCC(O)C2)cc1)=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccccc1C=Cc1ccc(N2CCC(O)C2)cc1.

What is the InChIKey of N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide?

The InChIKey is QXXJPYCTAYCACB-KXTZAQQVSA-O. The full InChI is InChI=1S/C42H50N6O4S2/c1-2-3-6-35(14-8-33-10-16-37(17-11-33)47-25-20-39(49)30-47)45-29-41(51)43-22-27-53-54-28-23-44-42(52)32-46-24-5-4-7-36(46)15-9-34-12-18-38(19-13-34)48-26-21-40(50)31-48/h2-19,24,39-40,49-50H,1,20-23,25-32H2,(H-,43,44,51,52)/p+1/b6-3?,14-8?,45-35+.

What are the key properties of N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide?

N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide has a molecular weight of 768.04 g/mol, XLogP of 4.80, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide is sourced from PubChem (CID 123748428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).