7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C33H30Cl2N14O15S4 — CID 137447041

About 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 137447041) has the molecular formula C33H30Cl2N14O15S4 and a molecular weight of 1061.86 g/mol. Its IUPAC name is 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 137447041
• Molecular Formula: C33H30Cl2N14O15S4
• Molecular Weight: 1061.86 g/mol
• Exact Mass: 1060.03
• IUPAC Name: 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• SMILES: O=NCNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)c(Nc4nc(Cl)nc(NCCOCCO)n4)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C33H30Cl2N14O15S4/c34-28-42-30(36-5-7-64-8-6-50)46-33(45-28)41-23-12-18(2-4-25(23)66(55,56)57)40-32-44-29(35)43-31(47-32)39-17-1-3-21(22(11-17)37-15-38-51)48-49-24-14-20-16(10-27(24)68(61,62)63)9-19(65(52,53)54)13-26(20)67(58,59)60/h1-4,9-14,37,50H,5-8,15H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,36,41,42,45,46)(H2,39,40,43,44,47)/b49-48+
• InChIKey: AYXWDQXXLANOPT-DSIMXMMZSA-N
• XLogP: 4.71
• TPSA: 438.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.86
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 137447041) is 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

What is the SMILES notation for 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is O=NCNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)c(Nc4nc(Cl)nc(NCCOCCO)n4)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.

What is the InChIKey of 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The InChIKey is AYXWDQXXLANOPT-DSIMXMMZSA-N. The full InChI is InChI=1S/C33H30Cl2N14O15S4/c34-28-42-30(36-5-7-64-8-6-50)46-33(45-28)41-23-12-18(2-4-25(23)66(55,56)57)40-32-44-29(35)43-31(47-32)39-17-1-3-21(22(11-17)37-15-38-51)48-49-24-14-20-16(10-27(24)68(61,62)63)9-19(65(52,53)54)13-26(20)67(58,59)60/h1-4,9-14,37,50H,5-8,15H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,36,41,42,45,46)(H2,39,40,43,44,47)/b49-48+.

What are the key properties of 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 1061.86 g/mol, XLogP of 4.71, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-chloro-6-[3-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(nitrosomethylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 137447041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).