2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate

C35H32N2O10S2 — CID 137180888

About 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate

2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate (PubChem CID 137180888) has the molecular formula C35H32N2O10S2 and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate.

Molecular Properties

• Compound Name: 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate
• PubChem CID: 137180888
• Molecular Formula: C35H32N2O10S2
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.15
• IUPAC Name: 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate
• SMILES: CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCOS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCOS(=O)(=O)O
• InChI: InChI=1S/C35H32N2O10S2/c1-2-25(21-34-36(17-19-44-48(38,39)40)30-23-28(13-15-32(30)46-34)26-9-5-3-6-10-26)22-35-37(18-20-45-49(41,42)43)31-24-29(14-16-33(31)47-35)27-11-7-4-8-12-27/h3-16,21-24H,2,17-20H2,1H3,(H-,38,39,40,41,42,43)
• InChIKey: ASAYNBUFMMWEBS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 159.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate?

The IUPAC name of 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate (CID 137180888) is 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate.

What is the SMILES notation for 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate?

The canonical SMILES for 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate is CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCOS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCOS(=O)(=O)O.

What is the InChIKey of 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate?

The InChIKey is ASAYNBUFMMWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O10S2/c1-2-25(21-34-36(17-19-44-48(38,39)40)30-23-28(13-15-32(30)46-34)26-9-5-3-6-10-26)22-35-37(18-20-45-49(41,42)43)31-24-29(14-16-33(31)47-35)27-11-7-4-8-12-27/h3-16,21-24H,2,17-20H2,1H3,(H-,38,39,40,41,42,43).

What are the key properties of 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate?

2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate has a molecular weight of 704.78 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-phenyl-2-[(E)-2-[(E)-[5-phenyl-3-(2-sulfooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]ethyl sulfate is sourced from PubChem (CID 137180888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).