2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C41H43N11O23S6 — CID 90250303

About 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 90250303) has the molecular formula C41H43N11O23S6 and a molecular weight of 1250.25 g/mol. Its IUPAC name is 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 90250303
• Molecular Formula: C41H43N11O23S6
• Molecular Weight: 1250.25 g/mol
• Exact Mass: 1249.09
• IUPAC Name: 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• SMILES: COc1cc(/N=N/c2ccc(CCCOS(=O)(=O)O)cc2S(=O)(=O)O)c(NC(C)=O)cc1/N=N/c1c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1C(=O)O
• InChI: InChI=1S/C41H43N11O23S6/c1-23(53)44-30-21-32(33(72-2)22-31(30)48-47-29-14-5-24(20-34(29)78(60,61)62)4-3-15-73-79(63,64)65)49-51-39-35(41(54)55)38(50-45-25-6-10-27(11-7-25)76(56,57)18-16-74-80(66,67)68)36(42)40(37(39)43)52-46-26-8-12-28(13-9-26)77(58,59)19-17-75-81(69,70)71/h5-14,20-22H,3-4,15-19,42-43H2,1-2H3,(H,44,53)(H,54,55)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b48-47+,50-45+,51-49+,52-46+
• InChIKey: YKQKOVYHBDKVME-WBCCSDEKSA-N
• XLogP: 6.36
• TPSA: 540.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1250.25
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 90250303) is 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is COc1cc(/N=N/c2ccc(CCCOS(=O)(=O)O)cc2S(=O)(=O)O)c(NC(C)=O)cc1/N=N/c1c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1C(=O)O.

What is the InChIKey of 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The InChIKey is YKQKOVYHBDKVME-WBCCSDEKSA-N. The full InChI is InChI=1S/C41H43N11O23S6/c1-23(53)44-30-21-32(33(72-2)22-31(30)48-47-29-14-5-24(20-34(29)78(60,61)62)4-3-15-73-79(63,64)65)49-51-39-35(41(54)55)38(50-45-25-6-10-27(11-7-25)76(56,57)18-16-74-80(66,67)68)36(42)40(37(39)43)52-46-26-8-12-28(13-9-26)77(58,59)19-17-75-81(69,70)71/h5-14,20-22H,3-4,15-19,42-43H2,1-2H3,(H,44,53)(H,54,55)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b48-47+,50-45+,51-49+,52-46+.

What are the key properties of 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 1250.25 g/mol, XLogP of 6.36, 27 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 90250303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).