3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid

C43H38N5O5S+ — CID 5172434

About 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid

3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 5172434) has the molecular formula C43H38N5O5S+ and a molecular weight of 736.87 g/mol. Its IUPAC name is 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 5172434
• Molecular Formula: C43H38N5O5S+
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.26
• IUPAC Name: 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(C(C)=O)cc3[n+]2CCCS(=O)(=O)O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21
• InChI: InChI=1S/C43H37N5O5S/c1-3-45-38-29-32(43-44-35-18-10-11-19-40(35)53-43)23-25-36(38)47(33-14-6-4-7-15-33)41(45)20-12-21-42-46(26-13-27-54(50,51)52)39-28-31(30(2)49)22-24-37(39)48(42)34-16-8-5-9-17-34/h4-12,14-25,28-29H,3,13,26-27H2,1-2H3/p+1
• InChIKey: HLJFMQMEINHIQK-UHFFFAOYSA-O
• XLogP: 8.74
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid (CID 5172434) is 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid is CCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(C(C)=O)cc3[n+]2CCCS(=O)(=O)O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21.

What is the InChIKey of 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is HLJFMQMEINHIQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H37N5O5S/c1-3-45-38-29-32(43-44-35-18-10-11-19-40(35)53-43)23-25-36(38)47(33-14-6-4-7-15-33)41(45)20-12-21-42-46(26-13-27-54(50,51)52)39-28-31(30(2)49)22-24-37(39)48(42)34-16-8-5-9-17-34/h4-12,14-25,28-29H,3,13,26-27H2,1-2H3/p+1.

What are the key properties of 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 736.87 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-acetyl-2-[3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 5172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).