3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate

C24H25Cl2N3O4S — CID 6537994

About 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate

3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate (PubChem CID 6537994) has the molecular formula C24H25Cl2N3O4S and a molecular weight of 522.45 g/mol. Its IUPAC name is 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
• PubChem CID: 6537994
• Molecular Formula: C24H25Cl2N3O4S
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.09
• IUPAC Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C24H25Cl2N3O4S/c1-3-27-20-15-17(25)18(26)16-21(20)29(13-8-14-34(30,31)32)23(27)11-7-12-24-28(4-2)19-9-5-6-10-22(19)33-24/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3
• InChIKey: IMDXVKVCQNKAQT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 80.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate (CID 6537994) is 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate is CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate?

The InChIKey is IMDXVKVCQNKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4S/c1-3-27-20-15-17(25)18(26)16-21(20)29(13-8-14-34(30,31)32)23(27)11-7-12-24-28(4-2)19-9-5-6-10-22(19)33-24/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3.

What are the key properties of 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate?

3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 522.45 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 6537994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).