5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C38H35Br2N9O11S3 — CID 165363926

About 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165363926) has the molecular formula C38H35Br2N9O11S3 and a molecular weight of 1049.76 g/mol. Its IUPAC name is 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 165363926
• Molecular Formula: C38H35Br2N9O11S3
• Molecular Weight: 1049.76 g/mol
• Exact Mass: 1047.00
• IUPAC Name: 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CCN(c1ccccc1)c1nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(Br)CBr)ccc4S(=O)(=O)O)c(O)c23)nc(N(CC)c2ccccc2)n1
• InChI: InChI=1S/C38H35Br2N9O11S3/c1-3-48(24-11-7-5-8-12-24)37-43-36(44-38(45-37)49(4-2)25-13-9-6-10-14-25)42-29-20-26(61(52,53)54)17-22-18-31(63(58,59)60)33(34(50)32(22)29)47-46-28-19-23(41-35(51)27(40)21-39)15-16-30(28)62(55,56)57/h5-20,27,50H,3-4,21H2,1-2H3,(H,41,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,42,43,44,45)/b47-46+
• InChIKey: DHHFERUUWYIZEJ-CPHIHMHPSA-N
• XLogP: 8.04
• TPSA: 294.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.76
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 165363926) is 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CCN(c1ccccc1)c1nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(Br)CBr)ccc4S(=O)(=O)O)c(O)c23)nc(N(CC)c2ccccc2)n1.

What is the InChIKey of 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is DHHFERUUWYIZEJ-CPHIHMHPSA-N. The full InChI is InChI=1S/C38H35Br2N9O11S3/c1-3-48(24-11-7-5-8-12-24)37-43-36(44-38(45-37)49(4-2)25-13-9-6-10-14-25)42-29-20-26(61(52,53)54)17-22-18-31(63(58,59)60)33(34(50)32(22)29)47-46-28-19-23(41-35(51)27(40)21-39)15-16-30(28)62(55,56)57/h5-20,27,50H,3-4,21H2,1-2H3,(H,41,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,42,43,44,45)/b47-46+.

What are the key properties of 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1049.76 g/mol, XLogP of 8.04, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165363926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).