4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline

C30H31N4S2+ — CID 143547067

About 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline

4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline (PubChem CID 143547067) has the molecular formula C30H31N4S2+ and a molecular weight of 511.74 g/mol. Its IUPAC name is 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline
• PubChem CID: 143547067
• Molecular Formula: C30H31N4S2+
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.20
• IUPAC Name: 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline
• SMILES: C=CC(/C=C/c1ccc(N)cc1)=C\C=N\C=C\SSCC[n+]1ccc(/C=C/c2ccc(N)cc2)cc1
• InChI: InChI=1S/C30H30N4S2/c1-2-25(3-4-26-7-11-29(31)12-8-26)15-18-33-19-23-35-36-24-22-34-20-16-28(17-21-34)6-5-27-9-13-30(32)14-10-27/h2-21,23,32H,1,22,24H2,(H2,31,33)/p+1/b23-19+
• InChIKey: QSCZMPVCYWCSDO-FCDQGJHFSA-O
• XLogP: 7.06
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline?

The IUPAC name of 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline (CID 143547067) is 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline.

What is the SMILES notation for 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline?

The canonical SMILES for 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline is C=CC(/C=C/c1ccc(N)cc1)=C\C=N\C=C\SSCC[n+]1ccc(/C=C/c2ccc(N)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline?

The InChIKey is QSCZMPVCYWCSDO-FCDQGJHFSA-O. The full InChI is InChI=1S/C30H30N4S2/c1-2-25(3-4-26-7-11-29(31)12-8-26)15-18-33-19-23-35-36-24-22-34-20-16-28(17-21-34)6-5-27-9-13-30(32)14-10-27/h2-21,23,32H,1,22,24H2,(H2,31,33)/p+1/b23-19+.

What are the key properties of 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline?

4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline has a molecular weight of 511.74 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline is sourced from PubChem (CID 143547067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).