7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid

C27H35N11O7S2 — CID 135443669

About 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid

7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135443669) has the molecular formula C27H35N11O7S2 and a molecular weight of 689.78 g/mol. Its IUPAC name is 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135443669
• Molecular Formula: C27H35N11O7S2
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.22
• IUPAC Name: 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(S(N)(=O)=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NCC(C)N)nc(NCC(C)N)n3)ccc2c1O
• InChI: InChI=1S/C27H35N11O7S2/c1-13-7-19(20(45-4)10-21(13)46(30,40)41)37-38-23-22(47(42,43)44)9-16-8-17(5-6-18(16)24(23)39)33-27-35-25(31-11-14(2)28)34-26(36-27)32-12-15(3)29/h5-10,14-15,39H,11-12,28-29H2,1-4H3,(H2,30,40,41)(H,42,43,44)(H3,31,32,33,34,35,36)/b38-37+
• InChIKey: WFHGALWBRCIKIY-HEFFKOSUSA-N
• XLogP: 2.62
• TPSA: 295.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 135443669) is 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid is COc1cc(S(N)(=O)=O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NCC(C)N)nc(NCC(C)N)n3)ccc2c1O.

What is the InChIKey of 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is WFHGALWBRCIKIY-HEFFKOSUSA-N. The full InChI is InChI=1S/C27H35N11O7S2/c1-13-7-19(20(45-4)10-21(13)46(30,40)41)37-38-23-22(47(42,43)44)9-16-8-17(5-6-18(16)24(23)39)33-27-35-25(31-11-14(2)28)34-26(36-27)32-12-15(3)29/h5-10,14-15,39H,11-12,28-29H2,1-4H3,(H2,30,40,41)(H,42,43,44)(H3,31,32,33,34,35,36)/b38-37+.

What are the key properties of 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid?

7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 689.78 g/mol, XLogP of 2.62, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxy-5-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135443669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).