3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate

C40H51N4O4S2+ — CID 123138827

About 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate

3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate (PubChem CID 123138827) has the molecular formula C40H51N4O4S2+ and a molecular weight of 716.01 g/mol. Its IUPAC name is 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate.

Molecular Properties

• Compound Name: 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate
• PubChem CID: 123138827
• Molecular Formula: C40H51N4O4S2+
• Molecular Weight: 716.01 g/mol
• Exact Mass: 715.33
• IUPAC Name: 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate
• SMILES: CCC(/C=C/c1ccc(N(C)CCCOC(=O)CSSCC(=O)OCCCN(C)c2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1)=C\C=N\C
• InChI: InChI=1S/C40H51N4O4S2/c1-6-33(21-24-41-2)9-10-34-13-17-37(18-14-34)43(4)25-7-29-47-39(45)31-49-50-32-40(46)48-30-8-26-44(5)38-19-15-35(16-20-38)11-12-36-22-27-42(3)28-23-36/h9-24,27-28H,6-8,25-26,29-32H2,1-5H3/q+1/b10-9+,33-21+,41-24+
• InChIKey: QLFCWZNJDVVJJM-PCOUOYDFSA-N
• XLogP: 7.55
• TPSA: 75.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.01
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate?

The IUPAC name of 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate (CID 123138827) is 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate.

What is the SMILES notation for 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate?

The canonical SMILES for 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate is CCC(/C=C/c1ccc(N(C)CCCOC(=O)CSSCC(=O)OCCCN(C)c2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1)=C\C=N\C.

What is the InChIKey of 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate?

The InChIKey is QLFCWZNJDVVJJM-PCOUOYDFSA-N. The full InChI is InChI=1S/C40H51N4O4S2/c1-6-33(21-24-41-2)9-10-34-13-17-37(18-14-34)43(4)25-7-29-47-39(45)31-49-50-32-40(46)48-30-8-26-44(5)38-19-15-35(16-20-38)11-12-36-22-27-42(3)28-23-36/h9-24,27-28H,6-8,25-26,29-32H2,1-5H3/q+1/b10-9+,33-21+,41-24+.

What are the key properties of 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate?

3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate has a molecular weight of 716.01 g/mol, XLogP of 7.55, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl 2-[[2-[3-[4-[(1E,3E)-3-ethyl-5-methyliminopenta-1,3-dienyl]-N-methylanilino]propoxy]-2-oxoethyl]disulfanyl]acetate is sourced from PubChem (CID 123138827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).