3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium

C34H40ClN3O5S+2 — CID 91506198

About 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium

3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium (PubChem CID 91506198) has the molecular formula C34H40ClN3O5S+2 and a molecular weight of 638.23 g/mol. Its IUPAC name is 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
• PubChem CID: 91506198
• Molecular Formula: C34H40ClN3O5S+2
• Molecular Weight: 638.23 g/mol
• Exact Mass: 637.24
• IUPAC Name: 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C34H39ClN3O5S/c1-5-25(22-34-37(18-10-20-44(39,40)41)30-24-28(35)14-16-32(30)43-34)21-33-36(17-9-19-38(2,3)4)29-23-27(13-15-31(29)42-33)26-11-7-6-8-12-26/h6-8,11-16,21-24H,5,9-10,17-20H2,1-4H3/q+1/p+1
• InChIKey: IDTNNDFFPFQDOF-UHFFFAOYSA-O
• XLogP: 6.95
• TPSA: 83.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.23
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium (CID 91506198) is 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](C)(C)C)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium?

The InChIKey is IDTNNDFFPFQDOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39ClN3O5S/c1-5-25(22-34-37(18-10-20-44(39,40)41)30-24-28(35)14-16-32(30)43-34)21-33-36(17-9-19-38(2,3)4)29-23-27(13-15-31(29)42-33)26-11-7-6-8-12-26/h6-8,11-16,21-24H,5,9-10,17-20H2,1-4H3/q+1/p+1.

What are the key properties of 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium?

3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium has a molecular weight of 638.23 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 91506198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).