3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C37H29N9O13S4 — CID 136647650

About 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136647650) has the molecular formula C37H29N9O13S4 and a molecular weight of 935.96 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 136647650
• Molecular Formula: C37H29N9O13S4
• Molecular Weight: 935.96 g/mol
• Exact Mass: 935.08
• IUPAC Name: 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(Nc2nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c(C)c3)[nH]c(=O)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C37H29N9O13S4/c1-19-13-21(9-11-29(19)45-43-23-15-27-25(33(17-23)62(54,55)56)5-3-7-31(27)60(48,49)50)38-35-40-36(42-37(47)41-35)39-22-10-12-30(20(2)14-22)46-44-24-16-28-26(34(18-24)63(57,58)59)6-4-8-32(28)61(51,52)53/h3-18H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H3,38,39,40,41,42,47)/b45-43+,46-44+
• InChIKey: IJCGJIVVZNTJKW-MWOVFPFUSA-N
• XLogP: 7.39
• TPSA: 349.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.96
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136647650) is 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(Nc2nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c(C)c3)[nH]c(=O)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.

What is the InChIKey of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is IJCGJIVVZNTJKW-MWOVFPFUSA-N. The full InChI is InChI=1S/C37H29N9O13S4/c1-19-13-21(9-11-29(19)45-43-23-15-27-25(33(17-23)62(54,55)56)5-3-7-31(27)60(48,49)50)38-35-40-36(42-37(47)41-35)39-22-10-12-30(20(2)14-22)46-44-24-16-28-26(34(18-24)63(57,58)59)6-4-8-32(28)61(51,52)53/h3-18H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H3,38,39,40,41,42,47)/b45-43+,46-44+.

What are the key properties of 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 935.96 g/mol, XLogP of 7.39, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136647650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).