2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)

C94H88N26O32S10 — CID 158668464

About 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)

2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) (PubChem CID 158668464) has the molecular formula C94H88N26O32S10 and a molecular weight of 2414.56 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
• PubChem CID: 158668464
• Molecular Formula: C94H88N26O32S10
• Molecular Weight: 2414.56 g/mol
• Exact Mass: 2412.33
• IUPAC Name: 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
• SMILES: CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(C)cc1Nc1nc(NCCCCNc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(Cc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)cc3OCCCS(=O)(=O)O)n2)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(C)c2)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C94H88N26O17S5.5O3S/c1-6-46-136-86-58-83(120-118-81-43-35-75(56-88(81)142(133,134)135)114-106-66-18-11-8-12-19-66)62(5)52-84(86)98-94-103-92(102-93(104-94)97-73-33-41-79(61(4)51-73)115-111-69-25-21-67(22-26-69)107-109-71-29-36-76(37-30-71)139(124,125)126)96-45-14-13-44-95-91-100-89(53-63-20-40-78(59(2)49-63)116-117-80-42-34-74(55-87(80)141(130,131)132)113-105-65-16-9-7-10-17-65)99-90(101-91)54-64-50-60(3)82(57-85(64)137-47-15-48-138(121,122)123)119-112-70-27-23-68(24-28-70)108-110-72-31-38-77(39-32-72)140(127,128)129;5*1-4(2)3/h7-12,16-43,49-52,55-58H,6,13-15,44-48,53-54H2,1-5H3,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,95,99,100,101)(H3,96,97,98,102,103,104);;;;;/b109-107+,110-108+,113-105+,114-106+,115-111+,117-116+,119-112+,120-118+
• InChIKey: IDQPNNWNUJODPN-QOXKOFDYSA-N
• XLogP: 20.00
• TPSA: 869.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 53
• Rotatable Bonds: 43
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2414.56
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The IUPAC name of 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) (CID 158668464) is 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide).

What is the SMILES notation for 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The canonical SMILES for 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) is CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(C)cc1Nc1nc(NCCCCNc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(Cc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)cc3OCCCS(=O)(=O)O)n2)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(C)c2)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The InChIKey is IDQPNNWNUJODPN-QOXKOFDYSA-N. The full InChI is InChI=1S/C94H88N26O17S5.5O3S/c1-6-46-136-86-58-83(120-118-81-43-35-75(56-88(81)142(133,134)135)114-106-66-18-11-8-12-19-66)62(5)52-84(86)98-94-103-92(102-93(104-94)97-73-33-41-79(61(4)51-73)115-111-69-25-21-67(22-26-69)107-109-71-29-36-76(37-30-71)139(124,125)126)96-45-14-13-44-95-91-100-89(53-63-20-40-78(59(2)49-63)116-117-80-42-34-74(55-87(80)141(130,131)132)113-105-65-16-9-7-10-17-65)99-90(101-91)54-64-50-60(3)82(57-85(64)137-47-15-48-138(121,122)123)119-112-70-27-23-68(24-28-70)108-110-72-31-38-77(39-32-72)140(127,128)129;5*1-4(2)3/h7-12,16-43,49-52,55-58H,6,13-15,44-48,53-54H2,1-5H3,(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,95,99,100,101)(H3,96,97,98,102,103,104);;;;;/b109-107+,110-108+,113-105+,114-106+,115-111+,117-116+,119-112+,120-118+;;;;;.

What are the key properties of 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) has a molecular weight of 2414.56 g/mol, XLogP of 20.00, 43 rotatable bonds, 9 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) is sourced from PubChem (CID 158668464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).