2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid

C28H28Cl2N3O7S2+ — CID 74064920

About 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid

2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid (PubChem CID 74064920) has the molecular formula C28H28Cl2N3O7S2+ and a molecular weight of 653.59 g/mol. Its IUPAC name is 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
• PubChem CID: 74064920
• Molecular Formula: C28H28Cl2N3O7S2+
• Molecular Weight: 653.59 g/mol
• Exact Mass: 652.07
• IUPAC Name: 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
• SMILES: CCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCS(=O)(=O)O)N(CCCSOOO)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C28H27Cl2N3O7S2/c1-2-31-23-16-21(29)22(30)17-24(23)32(11-6-13-41-40-39-34)27(31)18-28-33(12-14-42(35,36)37)25-15-20(9-10-26(25)38-28)19-7-4-3-5-8-19/h3-5,7-10,15-18H,2,6,11-14H2,1H3,(H-,34,35,36,37)/p+1
• InChIKey: KFXVCGLIEBTTNS-UHFFFAOYSA-O
• XLogP: 6.69
• TPSA: 116.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid (CID 74064920) is 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The canonical SMILES for 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid is CCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCS(=O)(=O)O)N(CCCSOOO)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The InChIKey is KFXVCGLIEBTTNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27Cl2N3O7S2/c1-2-31-23-16-21(29)22(30)17-24(23)32(11-6-13-41-40-39-34)27(31)18-28-33(12-14-42(35,36)37)25-15-20(9-10-26(25)38-28)19-7-4-3-5-8-19/h3-5,7-10,15-18H,2,6,11-14H2,1H3,(H-,34,35,36,37)/p+1.

What are the key properties of 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid has a molecular weight of 653.59 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid is sourced from PubChem (CID 74064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).