4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine

C42H44N4S2+2 — CID 76595650

About 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine

4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 76595650) has the molecular formula C42H44N4S2+2 and a molecular weight of 668.98 g/mol. Its IUPAC name is 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
• PubChem CID: 76595650
• Molecular Formula: C42H44N4S2+2
• Molecular Weight: 668.98 g/mol
• Exact Mass: 668.30
• IUPAC Name: 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
• SMILES: CN(C)c1ccc(C=Cc2cccc[n+]2CCSSCC[n+]2ccccc2C=Cc2ccc(N(C)C)c3ccccc23)c2ccccc12
• InChI: InChI=1S/C42H44N4S2/c1-43(2)41-25-21-33(37-15-5-7-17-39(37)41)19-23-35-13-9-11-27-45(35)29-31-47-48-32-30-46-28-12-10-14-36(46)24-20-34-22-26-42(44(3)4)40-18-8-6-16-38(34)40/h5-28H,29-32H2,1-4H3/q+2
• InChIKey: KMUPVIYUUYWMDM-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 14.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.98
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine?

The IUPAC name of 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine (CID 76595650) is 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine.

What is the SMILES notation for 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine?

The canonical SMILES for 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine is CN(C)c1ccc(C=Cc2cccc[n+]2CCSSCC[n+]2ccccc2C=Cc2ccc(N(C)C)c3ccccc23)c2ccccc12.

What is the InChIKey of 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine?

The InChIKey is KMUPVIYUUYWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4S2/c1-43(2)41-25-21-33(37-15-5-7-17-39(37)41)19-23-35-13-9-11-27-45(35)29-31-47-48-32-30-46-28-12-10-14-36(46)24-20-34-22-26-42(44(3)4)40-18-8-6-16-38(34)40/h5-28H,29-32H2,1-4H3/q+2.

What are the key properties of 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine?

4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 668.98 g/mol, XLogP of 9.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 76595650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).