4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline

C43H59N4S2+ — CID 143547033

About 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 143547033) has the molecular formula C43H59N4S2+ and a molecular weight of 696.11 g/mol. Its IUPAC name is 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 143547033
• Molecular Formula: C43H59N4S2+
• Molecular Weight: 696.11 g/mol
• Exact Mass: 695.42
• IUPAC Name: 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline
• SMILES: CC1C=CC=C(/C=C/c2ccc(N(C)C)cc2)N1CCCCCCSSCCCCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1
• InChI: InChI=1S/C43H59N4S2/c1-37-17-16-19-43(31-25-39-22-28-41(29-23-39)45(4)5)47(37)34-12-7-9-15-36-49-48-35-14-8-6-11-32-46-33-13-10-18-42(46)30-24-38-20-26-40(27-21-38)44(2)3/h10,13,16-31,33,37H,6-9,11-12,14-15,32,34-36H2,1-5H3/q+1/b31-25+
• InChIKey: GPDJLJDDTDOBIW-QCKNELIISA-N
• XLogP: 10.64
• TPSA: 13.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.11
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline (CID 143547033) is 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline is CC1C=CC=C(/C=C/c2ccc(N(C)C)cc2)N1CCCCCCSSCCCCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1.

What is the InChIKey of 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is GPDJLJDDTDOBIW-QCKNELIISA-N. The full InChI is InChI=1S/C43H59N4S2/c1-37-17-16-19-43(31-25-39-22-28-41(29-23-39)45(4)5)47(37)34-12-7-9-15-36-49-48-35-14-8-6-11-32-46-33-13-10-18-42(46)30-24-38-20-26-40(27-21-38)44(2)3/h10,13,16-31,33,37H,6-9,11-12,14-15,32,34-36H2,1-5H3/q+1/b31-25+.

What are the key properties of 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 696.11 g/mol, XLogP of 10.64, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 143547033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).