4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

C35H35N2O5S+ — CID 59984092

About 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59984092) has the molecular formula C35H35N2O5S+ and a molecular weight of 595.74 g/mol. Its IUPAC name is 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 59984092
• Molecular Formula: C35H35N2O5S+
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.23
• IUPAC Name: 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCCCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C35H34N2O5S/c1-2-3-20-36-30-23-28(26-12-6-4-7-13-26)16-18-32(30)41-34(36)25-35-37(21-10-11-22-43(38,39)40)31-24-29(17-19-33(31)42-35)27-14-8-5-9-15-27/h4-9,12-19,23-25H,2-3,10-11,20-22H2,1H3/p+1
• InChIKey: XASSOEKIKUQQTH-UHFFFAOYSA-O
• XLogP: 7.72
• TPSA: 83.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (CID 59984092) is 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is CCCCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is XASSOEKIKUQQTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O5S/c1-2-3-20-36-30-23-28(26-12-6-4-7-13-26)16-18-32(30)41-34(36)25-35-37(21-10-11-22-43(38,39)40)31-24-29(17-19-33(31)42-35)27-14-8-5-9-15-27/h4-9,12-19,23-25H,2-3,10-11,20-22H2,1H3/p+1.

What are the key properties of 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 595.74 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59984092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).