[5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

C80H122N14O28S2 — CID 58520702

About [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite

[5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (PubChem CID 58520702) has the molecular formula C80H122N14O28S2 and a molecular weight of 1792.06 g/mol. Its IUPAC name is [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

Molecular Properties

• Compound Name: [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• PubChem CID: 58520702
• Molecular Formula: C80H122N14O28S2
• Molecular Weight: 1792.06 g/mol
• Exact Mass: 1790.80
• IUPAC Name: [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
• SMILES: O=S(O)Oc1cc(Nc2nc(Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc3)nc(N3CCNCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc3)nc(N3CCNCC3)n2)cc1OS(=O)O
• InChI: InChI=1S/C80H122N14O28S2/c95-23-25-101-27-29-103-31-33-105-35-37-107-39-41-109-43-45-111-47-49-113-51-53-115-55-57-117-59-61-119-71-11-7-67(8-12-71)83-75-87-77(91-79(89-75)93-19-15-81-16-20-93)85-69-5-3-65(73(63-69)121-123(97)98)1-2-66-4-6-70(64-74(66)122-124(99)100)86-78-88-76(90-80(92-78)94-21-17-82-18-22-94)84-68-9-13-72(14-10-68)120-62-60-118-58-56-116-54-52-114-50-48-112-46-44-110-42-40-108-38-36-106-34-32-104-30-28-102-26-24-96/h1-14,63-64,81-82,95-96H,15-62H2,(H,97,98)(H,99,100)(H2,83,85,87,89,91)(H2,84,86,88,90,92)/b2-1+
• InChIKey: MAVMGDTWVRPERR-OWOJBTEDSA-N
• XLogP: 4.09
• TPSA: 474.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 76
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The IUPAC name of [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite (CID 58520702) is [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite.

What is the SMILES notation for [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The canonical SMILES for [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is O=S(O)Oc1cc(Nc2nc(Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc3)nc(N3CCNCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc3)nc(N3CCNCC3)n2)cc1OS(=O)O.

What is the InChIKey of [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

The InChIKey is MAVMGDTWVRPERR-OWOJBTEDSA-N. The full InChI is InChI=1S/C80H122N14O28S2/c95-23-25-101-27-29-103-31-33-105-35-37-107-39-41-109-43-45-111-47-49-113-51-53-115-55-57-117-59-61-119-71-11-7-67(8-12-71)83-75-87-77(91-79(89-75)93-19-15-81-16-20-93)85-69-5-3-65(73(63-69)121-123(97)98)1-2-66-4-6-70(64-74(66)122-124(99)100)86-78-88-76(90-80(92-78)94-21-17-82-18-22-94)84-68-9-13-72(14-10-68)120-62-60-118-58-56-116-54-52-114-50-48-112-46-44-110-42-40-108-38-36-106-34-32-104-30-28-102-26-24-96/h1-14,63-64,81-82,95-96H,15-62H2,(H,97,98)(H,99,100)(H2,83,85,87,89,91)(H2,84,86,88,90,92)/b2-1+.

What are the key properties of [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite?

[5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite has a molecular weight of 1792.06 g/mol, XLogP of 4.09, 76 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 58520702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).