5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

C37H54N6O6S2 — CID 45272112

About 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (PubChem CID 45272112) has the molecular formula C37H54N6O6S2 and a molecular weight of 743.01 g/mol. Its IUPAC name is 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
• PubChem CID: 45272112
• Molecular Formula: C37H54N6O6S2
• Molecular Weight: 743.01 g/mol
• Exact Mass: 742.35
• IUPAC Name: 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCNCCCCNCCCN)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C37H54N6O6S2/c1-5-42(6-2)28-13-16-31-34(25-28)49-35-26-29(43(7-3)8-4)14-17-32(35)37(31)33-18-15-30(27-36(33)51(46,47)48)50(44,45)41-24-12-23-40-21-10-9-20-39-22-11-19-38/h13-18,25-27,39-41H,5-12,19-24,38H2,1-4H3
• InChIKey: VNGDAIRGLHSFPO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 172.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.01
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The IUPAC name of 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (CID 45272112) is 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.

What is the SMILES notation for 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The canonical SMILES for 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCNCCCCNCCCN)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The InChIKey is VNGDAIRGLHSFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N6O6S2/c1-5-42(6-2)28-13-16-31-34(25-28)49-35-26-29(43(7-3)8-4)14-17-32(35)37(31)33-18-15-30(27-36(33)51(46,47)48)50(44,45)41-24-12-23-40-21-10-9-20-39-22-11-19-38/h13-18,25-27,39-41H,5-12,19-24,38H2,1-4H3.

What are the key properties of 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate has a molecular weight of 743.01 g/mol, XLogP of 3.74, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 45272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).