2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid

C34H35N11O18S6 — CID 144507823

About 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid

2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid (PubChem CID 144507823) has the molecular formula C34H35N11O18S6 and a molecular weight of 1078.11 g/mol. Its IUPAC name is 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 144507823
• Molecular Formula: C34H35N11O18S6
• Molecular Weight: 1078.11 g/mol
• Exact Mass: 1077.05
• IUPAC Name: 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(CCc3ccc(/N=N/c4cc(S(=O)(=O)O)c(N)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c(N)c1N
• InChI: InChI=1S/C34H35N11O18S6/c35-29-23(15-27(67(54,55)56)31(37)33(29)39)43-41-20-5-3-17(25(13-20)65(48,49)50)1-2-18-4-6-21(14-26(18)66(51,52)53)42-44-24-16-28(68(57,58)59)32(38)34(30(24)36)45-40-19-7-9-22(10-8-19)64(46,47)12-11-63-69(60,61)62/h3-10,13-16H,1-2,11-12,35-39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-41+,44-42+,45-40+
• InChIKey: SCISGQOQEQYWCA-XTMJIUKUSA-N
• XLogP: 4.21
• TPSA: 519.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.11
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid (CID 144507823) is 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2ccc(CCc3ccc(/N=N/c4cc(S(=O)(=O)O)c(N)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c(N)c1N.

What is the InChIKey of 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid?

The InChIKey is SCISGQOQEQYWCA-XTMJIUKUSA-N. The full InChI is InChI=1S/C34H35N11O18S6/c35-29-23(15-27(67(54,55)56)31(37)33(29)39)43-41-20-5-3-17(25(13-20)65(48,49)50)1-2-18-4-6-21(14-26(18)66(51,52)53)42-44-24-16-28(68(57,58)59)32(38)34(30(24)36)45-40-19-7-9-22(10-8-19)64(46,47)12-11-63-69(60,61)62/h3-10,13-16H,1-2,11-12,35-39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-41+,44-42+,45-40+.

What are the key properties of 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid?

2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1078.11 g/mol, XLogP of 4.21, 18 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 144507823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).