3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide

C40H41N4O4+ — CID 59061816

About 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide

3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide (PubChem CID 59061816) has the molecular formula C40H41N4O4+ and a molecular weight of 641.79 g/mol. Its IUPAC name is 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 59061816
• Molecular Formula: C40H41N4O4+
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.31
• IUPAC Name: 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
• SMILES: CCCCN1C(=CC(C)=Cc2oc3ccc(C(=O)Nc4ccccc4)cc3[n+]2CCCC)Oc2ccc(C(=O)Nc3ccccc3)cc21
• InChI: InChI=1S/C40H40N4O4/c1-4-6-22-43-33-26-29(39(45)41-31-14-10-8-11-15-31)18-20-35(33)47-37(43)24-28(3)25-38-44(23-7-5-2)34-27-30(19-21-36(34)48-38)40(46)42-32-16-12-9-13-17-32/h8-21,24-27H,4-7,22-23H2,1-3H3,(H-,41,42,45,46)/p+1
• InChIKey: RAIRJMKUNBYABU-UHFFFAOYSA-O
• XLogP: 8.97
• TPSA: 87.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide (CID 59061816) is 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide is CCCCN1C(=CC(C)=Cc2oc3ccc(C(=O)Nc4ccccc4)cc3[n+]2CCCC)Oc2ccc(C(=O)Nc3ccccc3)cc21.

What is the InChIKey of 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?

The InChIKey is RAIRJMKUNBYABU-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40N4O4/c1-4-6-22-43-33-26-29(39(45)41-31-14-10-8-11-15-31)18-20-35(33)47-37(43)24-28(3)25-38-44(23-7-5-2)34-27-30(19-21-36(34)48-38)40(46)42-32-16-12-9-13-17-32/h8-21,24-27H,4-7,22-23H2,1-3H3,(H-,41,42,45,46)/p+1.

What are the key properties of 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?

3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 59061816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).