5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

C33H43N7O7S2 — CID 58992332

About 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (PubChem CID 58992332) has the molecular formula C33H43N7O7S2 and a molecular weight of 713.88 g/mol. Its IUPAC name is 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
• PubChem CID: 58992332
• Molecular Formula: C33H43N7O7S2
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.27
• IUPAC Name: 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(CCCN=C(N)N)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C33H43N7O7S2/c1-5-39(6-2)21-11-14-24-28(18-21)47-29-19-22(40(7-3)8-4)12-15-25(29)31(24)26-16-13-23(20-30(26)49(44,45)46)48(42,43)38-27(32(34)41)10-9-17-37-33(35)36/h11-16,18-20,27,38H,5-10,17H2,1-4H3,(H6-,34,35,36,37,41,44,45,46)
• InChIKey: JMKDJKWGZKDRHZ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 230.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The IUPAC name of 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (CID 58992332) is 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.

What is the SMILES notation for 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The canonical SMILES for 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(CCCN=C(N)N)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

The InChIKey is JMKDJKWGZKDRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O7S2/c1-5-39(6-2)21-11-14-24-28(18-21)47-29-19-22(40(7-3)8-4)12-15-25(29)31(24)26-16-13-23(20-30(26)49(44,45)46)48(42,43)38-27(32(34)41)10-9-17-37-33(35)36/h11-16,18-20,27,38H,5-10,17H2,1-4H3,(H6-,34,35,36,37,41,44,45,46).

What are the key properties of 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?

5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate has a molecular weight of 713.88 g/mol, XLogP of 1.95, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 58992332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).