N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline

C48H55N4S2+ — CID 143546677

About N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline

N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline (PubChem CID 143546677) has the molecular formula C48H55N4S2+ and a molecular weight of 752.13 g/mol. Its IUPAC name is N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
• PubChem CID: 143546677
• Molecular Formula: C48H55N4S2+
• Molecular Weight: 752.13 g/mol
• Exact Mass: 751.39
• IUPAC Name: N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
• SMILES: C/C=C(\C=C(\C)NCc1ccccc1)/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cc[n+](Cc4ccccc4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C48H55N4S2/c1-6-41(35-39(2)49-37-45-13-9-7-10-14-45)17-18-42-21-25-47(26-22-42)50(4)31-33-53-54-34-32-51(5)48-27-23-43(24-28-48)19-20-44-29-30-52(40(3)36-44)38-46-15-11-8-12-16-46/h6-30,35-36,49H,31-34,37-38H2,1-5H3/q+1/b18-17+,39-35-,41-6-
• InChIKey: XRPDRGWLJGQIQE-UNYKKBINSA-N
• XLogP: 11.11
• TPSA: 22.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.13
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline?

The IUPAC name of N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline (CID 143546677) is N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline.

What is the SMILES notation for N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline?

The canonical SMILES for N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline is C/C=C(\C=C(\C)NCc1ccccc1)/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cc[n+](Cc4ccccc4)c(C)c3)cc2)cc1.

What is the InChIKey of N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline?

The InChIKey is XRPDRGWLJGQIQE-UNYKKBINSA-N. The full InChI is InChI=1S/C48H55N4S2/c1-6-41(35-39(2)49-37-45-13-9-7-10-14-45)17-18-42-21-25-47(26-22-42)50(4)31-33-53-54-34-32-51(5)48-27-23-43(24-28-48)19-20-44-29-30-52(40(3)36-44)38-46-15-11-8-12-16-46/h6-30,35-36,49H,31-34,37-38H2,1-5H3/q+1/b18-17+,39-35-,41-6-.

What are the key properties of N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline?

N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline has a molecular weight of 752.13 g/mol, XLogP of 11.11, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline is sourced from PubChem (CID 143546677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).