2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate

C34H36N4O11S2 — CID 76685939

About 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate

2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate (PubChem CID 76685939) has the molecular formula C34H36N4O11S2 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate
• PubChem CID: 76685939
• Molecular Formula: C34H36N4O11S2
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.18
• IUPAC Name: 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate
• SMILES: Cc1ccc2c(c1)oc(C=CC=C1Oc3cc(S(=O)(=O)[O-])ccc3N1CCCS(=O)(=O)NCc1ccc([N+](=O)[O-])cc1)[n+]2CCCCCC(=O)O
• InChI: InChI=1S/C34H36N4O11S2/c1-24-10-16-28-30(21-24)48-32(36(28)18-4-2-3-9-34(39)40)7-5-8-33-37(29-17-15-27(51(45,46)47)22-31(29)49-33)19-6-20-50(43,44)35-23-25-11-13-26(14-12-25)38(41)42/h5,7-8,10-17,21-22,35H,2-4,6,9,18-20,23H2,1H3,(H-,39,40,45,46,47)
• InChIKey: HBCXHTJMKXTFLG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 213.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate?

The IUPAC name of 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate (CID 76685939) is 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate.

What is the SMILES notation for 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate?

The canonical SMILES for 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate is Cc1ccc2c(c1)oc(C=CC=C1Oc3cc(S(=O)(=O)[O-])ccc3N1CCCS(=O)(=O)NCc1ccc([N+](=O)[O-])cc1)[n+]2CCCCCC(=O)O.

What is the InChIKey of 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate?

The InChIKey is HBCXHTJMKXTFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O11S2/c1-24-10-16-28-30(21-24)48-32(36(28)18-4-2-3-9-34(39)40)7-5-8-33-37(29-17-15-27(51(45,46)47)22-31(29)49-33)19-6-20-50(43,44)35-23-25-11-13-26(14-12-25)38(41)42/h5,7-8,10-17,21-22,35H,2-4,6,9,18-20,23H2,1H3,(H-,39,40,45,46,47).

What are the key properties of 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate?

2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate has a molecular weight of 740.81 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5-carboxypentyl)-6-methyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-[3-[(4-nitrophenyl)methylsulfamoyl]propyl]-1,3-benzoxazole-6-sulfonate is sourced from PubChem (CID 76685939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).