[2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium

C42H52N6O4S2+2 — CID 142495654

About [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium

[2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium (PubChem CID 142495654) has the molecular formula C42H52N6O4S2+2 and a molecular weight of 769.05 g/mol. Its IUPAC name is [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium.

Molecular Properties

• Compound Name: [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium
• PubChem CID: 142495654
• Molecular Formula: C42H52N6O4S2+2
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.35
• IUPAC Name: [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium
• SMILES: C=C/C=C\C(\C=C\c1ccc(N2CCC(O)C2)cc1)=[NH+]/CC(=O)NCCSSCCNC(=O)C[n+]1ccccc1/C=C/c1ccc(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+2/b6-3-,14-8+,45-35+
• InChIKey: QXXJPYCTAYCACB-WMHIRWQKSA-P
• XLogP: 2.88
• TPSA: 122.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium?

The IUPAC name of [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium (CID 142495654) is [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium.

What is the SMILES notation for [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium?

The canonical SMILES for [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium is C=C/C=C\C(\C=C\c1ccc(N2CCC(O)C2)cc1)=[NH+]/CC(=O)NCCSSCCNC(=O)C[n+]1ccccc1/C=C/c1ccc(N2CCC(O)C2)cc1.

What is the InChIKey of [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium?

The InChIKey is QXXJPYCTAYCACB-WMHIRWQKSA-P. 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+2/b6-3-,14-8+,45-35+.

What are the key properties of [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium?

[2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium has a molecular weight of 769.05 g/mol, XLogP of 2.88, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[[2-[2-[(E)-2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-[(1E,4Z)-1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylidene]azanium is sourced from PubChem (CID 142495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).