1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione

C25H28N5O8S+ — CID 59080267

About 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione

1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 59080267) has the molecular formula C25H28N5O8S+ and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 59080267
• Molecular Formula: C25H28N5O8S+
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=CC=CC=C2Oc3ccc(SOOO)cc3N2C)C(=O)N(CCCCC2C(=O)[N+]23CC3N)C1=O
• InChI: InChI=1S/C25H27N5O8S/c1-27-17-13-15(39-38-37-35)10-11-19(17)36-21(27)9-4-3-7-16-22(31)28(2)25(34)29(23(16)32)12-6-5-8-18-24(33)30(18)14-20(30)26/h3-4,7,9-11,13,18,20H,5-6,8,12,14,26H2,1-2H3/p+1
• InChIKey: JBZFDASNVCQWLO-UHFFFAOYSA-O
• XLogP: 1.88
• TPSA: 151.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 59080267) is 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=CC=CC=C2Oc3ccc(SOOO)cc3N2C)C(=O)N(CCCCC2C(=O)[N+]23CC3N)C1=O.

What is the InChIKey of 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is JBZFDASNVCQWLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O8S/c1-27-17-13-15(39-38-37-35)10-11-19(17)36-21(27)9-4-3-7-16-22(31)28(2)25(34)29(23(16)32)12-6-5-8-18-24(33)30(18)14-20(30)26/h3-4,7,9-11,13,18,20H,5-6,8,12,14,26H2,1-2H3/p+1.

What are the key properties of 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione?

1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 558.59 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59080267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).