5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C31H25ClN8O18S6 — CID 136669457

About 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136669457) has the molecular formula C31H25ClN8O18S6 and a molecular weight of 1025.43 g/mol. Its IUPAC name is 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136669457
• Molecular Formula: C31H25ClN8O18S6
• Molecular Weight: 1025.43 g/mol
• Exact Mass: 1023.93
• IUPAC Name: 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)CCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NNc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)c(O)c34)n2)cc1
• InChI: InChI=1S/C31H25ClN8O18S6/c32-29-34-30(33-16-4-6-18(7-5-16)59(42,43)8-9-60(44,45)46)36-31(35-29)40-38-22-14-19(61(47,48)49)10-15-11-25(64(56,57)58)27(28(41)26(15)22)39-37-17-12-21-20(24(13-17)63(53,54)55)2-1-3-23(21)62(50,51)52/h1-7,10-14,38,41H,8-9H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,33,34,35,36,40)/b39-37+
• InChIKey: WBQSFZLONUZUPS-NHFVQZBWSA-N
• XLogP: 3.78
• TPSA: 425.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.43
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136669457) is 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)CCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NNc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)c(O)c34)n2)cc1.

What is the InChIKey of 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is WBQSFZLONUZUPS-NHFVQZBWSA-N. The full InChI is InChI=1S/C31H25ClN8O18S6/c32-29-34-30(33-16-4-6-18(7-5-16)59(42,43)8-9-60(44,45)46)36-31(35-29)40-38-22-14-19(61(47,48)49)10-15-11-25(64(56,57)58)27(28(41)26(15)22)39-37-17-12-21-20(24(13-17)63(53,54)55)2-1-3-23(21)62(50,51)52/h1-7,10-14,38,41H,8-9H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,33,34,35,36,40)/b39-37+.

What are the key properties of 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1025.43 g/mol, XLogP of 3.78, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-chloro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]hydrazinyl]-3-[(4,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136669457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).