5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid

C35H48N6O9S2 — CID 102051594

About 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid

5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid (PubChem CID 102051594) has the molecular formula C35H48N6O9S2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid
• PubChem CID: 102051594
• Molecular Formula: C35H48N6O9S2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.29
• IUPAC Name: 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc1S(=O)(=O)O
• InChI: InChI=1S/C35H48N6O9S2/c1-5-40(6-2)26-9-12-29-32(23-26)50-33-24-27(41(7-3)8-4)10-13-30(33)35(29)31-14-11-28(25-34(31)52(44,45)46)51(42,43)38-16-18-48-20-22-49-21-19-47-17-15-37-39-36/h9-14,23-25,35,38H,5-8,15-22H2,1-4H3,(H,44,45,46)
• InChIKey: HVCKUCOEKASPHZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 192.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid?

The IUPAC name of 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid (CID 102051594) is 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid.

What is the SMILES notation for 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid?

The canonical SMILES for 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc1S(=O)(=O)O.

What is the InChIKey of 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid?

The InChIKey is HVCKUCOEKASPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O9S2/c1-5-40(6-2)26-9-12-29-32(23-26)50-33-24-27(41(7-3)8-4)10-13-30(33)35(29)31-14-11-28(25-34(31)52(44,45)46)51(42,43)38-16-18-48-20-22-49-21-19-47-17-15-37-39-36/h9-14,23-25,35,38H,5-8,15-22H2,1-4H3,(H,44,45,46).

What are the key properties of 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid?

5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid has a molecular weight of 760.94 g/mol, XLogP of 5.55, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 102051594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).