7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

C26H32N10O5S — CID 165363660

About 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 165363660) has the molecular formula C26H32N10O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 165363660
• Molecular Formula: C26H32N10O5S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.23
• IUPAC Name: 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NC(C)(C)N)nc(NC(C)(C)N)n3)ccc2c1O
• InChI: InChI=1S/C26H32N10O5S/c1-25(2,27)33-23-30-22(31-24(32-23)34-26(3,4)28)29-15-10-11-16-14(12-15)13-19(42(38,39)40)20(21(16)37)36-35-17-8-6-7-9-18(17)41-5/h6-13,37H,27-28H2,1-5H3,(H,38,39,40)(H3,29,30,31,32,33,34)/b36-35+
• InChIKey: IYLGTJAGPGCYSH-ULDVOPSXSA-N
• XLogP: 4.36
• TPSA: 235.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 165363660) is 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid.

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

The canonical SMILES for 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NC(C)(C)N)nc(NC(C)(C)N)n3)ccc2c1O.

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

The InChIKey is IYLGTJAGPGCYSH-ULDVOPSXSA-N. The full InChI is InChI=1S/C26H32N10O5S/c1-25(2,27)33-23-30-22(31-24(32-23)34-26(3,4)28)29-15-10-11-16-14(12-15)13-19(42(38,39)40)20(21(16)37)36-35-17-8-6-7-9-18(17)41-5/h6-13,37H,27-28H2,1-5H3,(H,38,39,40)(H3,29,30,31,32,33,34)/b36-35+.

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

7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 596.67 g/mol, XLogP of 4.36, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 165363660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).