4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

C19H24N6O8S2 — CID 90429818

About 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (PubChem CID 90429818) has the molecular formula C19H24N6O8S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
• PubChem CID: 90429818
• Molecular Formula: C19H24N6O8S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.11
• IUPAC Name: 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
• SMILES: CCNc1nc(NCCOCCO)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)n1
• InChI: InChI=1S/C19H24N6O8S2/c1-2-20-17-23-18(21-5-7-33-8-6-26)25-19(24-17)22-16-11-14(35(30,31)32)10-12-9-13(34(27,28)29)3-4-15(12)16/h3-4,9-11,26H,2,5-8H2,1H3,(H,27,28,29)(H,30,31,32)(H3,20,21,22,23,24,25)
• InChIKey: CQIFYRRJIVZNGV-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 212.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (CID 90429818) is 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is CCNc1nc(NCCOCCO)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)n1.

What is the InChIKey of 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The InChIKey is CQIFYRRJIVZNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O8S2/c1-2-20-17-23-18(21-5-7-33-8-6-26)25-19(24-17)22-16-11-14(35(30,31)32)10-12-9-13(34(27,28)29)3-4-15(12)16/h3-4,9-11,26H,2,5-8H2,1H3,(H,27,28,29)(H,30,31,32)(H3,20,21,22,23,24,25).

What are the key properties of 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid has a molecular weight of 528.57 g/mol, XLogP of 1.11, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 90429818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).