methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium

C52H62N6O2S2+2 — CID 143779309

About methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium

methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium (PubChem CID 143779309) has the molecular formula C52H62N6O2S2+2 and a molecular weight of 867.24 g/mol. Its IUPAC name is methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium.

Molecular Properties

• Compound Name: methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium
• PubChem CID: 143779309
• Molecular Formula: C52H62N6O2S2+2
• Molecular Weight: 867.24 g/mol
• Exact Mass: 866.44
• IUPAC Name: methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium
• SMILES: C[NH2+]c1ccccc1C(C)(C)C/C=C/c1c(C)n(CC(=O)NCCSSCCNC(=O)Cn2c(C)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)c2ccccc12
• InChI: InChI=1S/C52H60N6O2S2/c1-36-38(20-17-29-51(3,4)42-21-11-13-23-44(42)53-7)40-18-9-14-24-45(40)57(36)34-49(59)54-30-32-61-62-33-31-55-50(60)35-58-37(2)39(41-19-10-15-25-46(41)58)27-28-48-52(5,6)43-22-12-16-26-47(43)56(48)8/h9-28,53H,29-35H2,1-8H3,(H-,54,55,59,60)/p+2/b20-17+
• InChIKey: LDKXKDPRKYVTMS-LVZFUZTISA-P
• XLogP: 9.45
• TPSA: 87.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.24
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium?

The IUPAC name of methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium (CID 143779309) is methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium.

What is the SMILES notation for methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium?

The canonical SMILES for methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium is C[NH2+]c1ccccc1C(C)(C)C/C=C/c1c(C)n(CC(=O)NCCSSCCNC(=O)Cn2c(C)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)c2ccccc12.

What is the InChIKey of methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium?

The InChIKey is LDKXKDPRKYVTMS-LVZFUZTISA-P. The full InChI is InChI=1S/C52H60N6O2S2/c1-36-38(20-17-29-51(3,4)42-21-11-13-23-44(42)53-7)40-18-9-14-24-45(40)57(36)34-49(59)54-30-32-61-62-33-31-55-50(60)35-58-37(2)39(41-19-10-15-25-46(41)58)27-28-48-52(5,6)43-22-12-16-26-47(43)56(48)8/h9-28,53H,29-35H2,1-8H3,(H-,54,55,59,60)/p+2/b20-17+.

What are the key properties of methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium?

methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium has a molecular weight of 867.24 g/mol, XLogP of 9.45, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium is sourced from PubChem (CID 143779309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).