2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

C41H44N4O6S+2 — CID 59106343

About 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (PubChem CID 59106343) has the molecular formula C41H44N4O6S+2 and a molecular weight of 720.89 g/mol. Its IUPAC name is 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• PubChem CID: 59106343
• Molecular Formula: C41H44N4O6S+2
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.30
• IUPAC Name: 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCCC(=O)NCCN)C=C1Oc2ccc(-c3ccccc3)cc2[N+]12CC2S(=O)(=O)O
• InChI: InChI=1S/C41H42N4O6S/c1-2-29(25-40-45(28-41(45)52(47,48)49)35-27-33(18-20-37(35)51-40)31-14-8-4-9-15-31)24-39-44(23-11-5-10-16-38(46)43-22-21-42)34-26-32(17-19-36(34)50-39)30-12-6-3-7-13-30/h3-4,6-9,12-15,17-20,24-27,41H,2,5,10-11,16,21-23,28,42H2,1H3/p+2
• InChIKey: WQVZJGIGNJFPJX-UHFFFAOYSA-P
• XLogP: 6.95
• TPSA: 135.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The IUPAC name of 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (CID 59106343) is 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid.

What is the SMILES notation for 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The canonical SMILES for 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCCC(=O)NCCN)C=C1Oc2ccc(-c3ccccc3)cc2[N+]12CC2S(=O)(=O)O.

What is the InChIKey of 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The InChIKey is WQVZJGIGNJFPJX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H42N4O6S/c1-2-29(25-40-45(28-41(45)52(47,48)49)35-27-33(18-20-37(35)51-40)31-14-8-4-9-15-31)24-39-44(23-11-5-10-16-38(46)43-22-21-42)34-26-32(17-19-36(34)50-39)30-12-6-3-7-13-30/h3-4,6-9,12-15,17-20,24-27,41H,2,5,10-11,16,21-23,28,42H2,1H3/p+2.

What are the key properties of 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid has a molecular weight of 720.89 g/mol, XLogP of 6.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 59106343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).