5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid

C18H24N6O8S2 — CID 72642425

About 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid

5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid (PubChem CID 72642425) has the molecular formula C18H24N6O8S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid
• PubChem CID: 72642425
• Molecular Formula: C18H24N6O8S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.11
• IUPAC Name: 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid
• SMILES: CC=Cc1ccc(Nc2nc(N=CCSOOO)nc(NCCOCCO)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C18H24N6O8S2/c1-2-3-13-4-5-14(12-15(13)34(27,28)29)21-18-23-16(19-6-9-30-10-8-25)22-17(24-18)20-7-11-33-32-31-26/h2-5,7,12,25-26H,6,8-11H2,1H3,(H,27,28,29)(H2,19,21,22,23,24)
• InChIKey: KSHKIBLKUNIGCD-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 197.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid?

The IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid (CID 72642425) is 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid.

What is the SMILES notation for 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid?

The canonical SMILES for 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid is CC=Cc1ccc(Nc2nc(N=CCSOOO)nc(NCCOCCO)n2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid?

The InChIKey is KSHKIBLKUNIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O8S2/c1-2-3-13-4-5-14(12-15(13)34(27,28)29)21-18-23-16(19-6-9-30-10-8-25)22-17(24-18)20-7-11-33-32-31-26/h2-5,7,12,25-26H,6,8-11H2,1H3,(H,27,28,29)(H2,19,21,22,23,24).

What are the key properties of 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid?

5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid has a molecular weight of 516.56 g/mol, XLogP of 2.09, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]-2-prop-1-enylbenzenesulfonic acid is sourced from PubChem (CID 72642425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).