4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate

C25H27Cl2N3O4S — CID 71401346

About 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate

4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate (PubChem CID 71401346) has the molecular formula C25H27Cl2N3O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate
• PubChem CID: 71401346
• Molecular Formula: C25H27Cl2N3O4S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.11
• IUPAC Name: 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate
• SMILES: CCN1C(=CC=Cc2oc3ccccc3[n+]2CC)N(CCCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C25H27Cl2N3O4S/c1-3-28-21-16-18(26)19(27)17-22(21)30(14-7-8-15-35(31,32)33)24(28)12-9-13-25-29(4-2)20-10-5-6-11-23(20)34-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3
• InChIKey: ZGMJSLOKTMOPIY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate (CID 71401346) is 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate is CCN1C(=CC=Cc2oc3ccccc3[n+]2CC)N(CCCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate?

The InChIKey is ZGMJSLOKTMOPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4S/c1-3-28-21-16-18(26)19(27)17-22(21)30(14-7-8-15-35(31,32)33)24(28)12-9-13-25-29(4-2)20-10-5-6-11-23(20)34-25/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3.

What are the key properties of 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate?

4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate has a molecular weight of 536.48 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 71401346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).