3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C33H28N10O15S5 — CID 88849994

About 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 88849994) has the molecular formula C33H28N10O15S5 and a molecular weight of 964.98 g/mol. Its IUPAC name is 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 88849994
• Molecular Formula: C33H28N10O15S5
• Molecular Weight: 964.98 g/mol
• Exact Mass: 964.03
• IUPAC Name: 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CC(Nc1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)n1)S(=O)(=O)O
• InChI: InChI=1S/C33H28N10O15S5/c1-18(59(44,45)46)34-31-37-32(39-33(38-31)36-27-14-11-22(16-30(27)63(56,57)58)42-40-21-9-12-24(13-10-21)60(47,48)49)35-19-5-7-20(8-6-19)41-43-23-15-26-25(29(17-23)62(53,54)55)3-2-4-28(26)61(50,51)52/h2-18H,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,34,35,36,37,38,39)/b42-40+,43-41+
• InChIKey: UYCJGXGFWFODCC-IZRQRQPJSA-N
• XLogP: 5.98
• TPSA: 396.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.98
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 88849994) is 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is CC(Nc1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)cc2)nc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)n1)S(=O)(=O)O.

What is the InChIKey of 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is UYCJGXGFWFODCC-IZRQRQPJSA-N. The full InChI is InChI=1S/C33H28N10O15S5/c1-18(59(44,45)46)34-31-37-32(39-33(38-31)36-27-14-11-22(16-30(27)63(56,57)58)42-40-21-9-12-24(13-10-21)60(47,48)49)35-19-5-7-20(8-6-19)41-43-23-15-26-25(29(17-23)62(53,54)55)3-2-4-28(26)61(50,51)52/h2-18H,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,34,35,36,37,38,39)/b42-40+,43-41+.

What are the key properties of 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 964.98 g/mol, XLogP of 5.98, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(1-sulfoethylamino)-6-[2-sulfo-4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 88849994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).