2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

C35H34Cl4N10O17S5 — CID 136669235

About 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136669235) has the molecular formula C35H34Cl4N10O17S5 and a molecular weight of 1168.86 g/mol. Its IUPAC name is 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136669235
• Molecular Formula: C35H34Cl4N10O17S5
• Molecular Weight: 1168.86 g/mol
• Exact Mass: 1165.95
• IUPAC Name: 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)CCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(Cl)cc1/N=c1\[nH]c(=NCCS(=O)(=O)O)[nH]/c(=N\c2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)[nH]1
• InChI: InChI=1S/C35H34Cl4N10O17S5/c36-21-5-3-19(13-31(21)70(59,60)61)46-48-25-17-29(65-8-1-10-67(50,51)52)27(15-23(25)38)41-34-43-33(40-7-12-69(56,57)58)44-35(45-34)42-28-16-24(39)26(18-30(28)66-9-2-11-68(53,54)55)49-47-20-4-6-22(37)32(14-20)71(62,63)64/h3-6,13-18H,1-2,7-12H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,40,41,42,43,44,45)/b48-46+,49-47+
• InChIKey: UDWBCVPNOZYGOH-ROHDNENLSA-N
• XLogP: 6.18
• TPSA: 424.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (CID 136669235) is 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is O=S(=O)(O)CCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(Cl)cc1/N=c1\[nH]c(=NCCS(=O)(=O)O)[nH]/c(=N\c2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)[nH]1.

What is the InChIKey of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is UDWBCVPNOZYGOH-ROHDNENLSA-N. The full InChI is InChI=1S/C35H34Cl4N10O17S5/c36-21-5-3-19(13-31(21)70(59,60)61)46-48-25-17-29(65-8-1-10-67(50,51)52)27(15-23(25)38)41-34-43-33(40-7-12-69(56,57)58)44-35(45-34)42-28-16-24(39)26(18-30(28)66-9-2-11-68(53,54)55)49-47-20-4-6-22(37)32(14-20)71(62,63)64/h3-6,13-18H,1-2,7-12H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,40,41,42,43,44,45)/b48-46+,49-47+.

What are the key properties of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1168.86 g/mol, XLogP of 6.18, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]imino-6-(2-sulfoethylimino)-1,3,5-triazinan-2-ylidene]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).