4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine

C36H42N4O2S2+2 — CID 140586803

About 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine

4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 140586803) has the molecular formula C36H42N4O2S2+2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 140586803
• Molecular Formula: C36H42N4O2S2+2
• Molecular Weight: 626.89 g/mol
• Exact Mass: 626.27
• IUPAC Name: 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: CN1CCOc2cc(/C=C/C3=CC=CC[NH+]3CCSSCC[n+]3ccccc3/C=C/c3ccc4c(c3)OCCN4C)ccc21
• InChI: InChI=1S/C36H41N4O2S2/c1-37-19-23-41-35-27-29(11-15-33(35)37)9-13-31-7-3-5-17-39(31)21-25-43-44-26-22-40-18-6-4-8-32(40)14-10-30-12-16-34-36(28-30)42-24-20-38(34)2/h3-17,27-28H,18-26H2,1-2H3/q+1/p+1/b14-10+
• InChIKey: YXNILNGIHKNXJJ-GXDHUFHOSA-O
• XLogP: 5.24
• TPSA: 33.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine (CID 140586803) is 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(/C=C/C3=CC=CC[NH+]3CCSSCC[n+]3ccccc3/C=C/c3ccc4c(c3)OCCN4C)ccc21.

What is the InChIKey of 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is YXNILNGIHKNXJJ-GXDHUFHOSA-O. The full InChI is InChI=1S/C36H41N4O2S2/c1-37-19-23-41-35-27-29(11-15-33(35)37)9-13-31-7-3-5-17-39(31)21-25-43-44-26-22-40-18-6-4-8-32(40)14-10-30-12-16-34-36(28-30)42-24-20-38(34)2/h3-17,27-28H,18-26H2,1-2H3/q+1/p+1/b14-10+.

What are the key properties of 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine?

4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 626.89 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 140586803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).