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

C29H30Cl2N3O7S2+ — CID 20726511

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

3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 20726511) has the molecular formula C29H30Cl2N3O7S2+ and a molecular weight of 667.61 g/mol. Its IUPAC name is 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 20726511
• Molecular Formula: C29H30Cl2N3O7S2+
• Molecular Weight: 667.61 g/mol
• Exact Mass: 666.09
• IUPAC Name: 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\c2oc3cc(-c4ccccc4)ccc3[n+]2CCCS(=O)(=O)O)N(CCCSOOO)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C29H29Cl2N3O7S2/c1-2-32-25-17-22(30)23(31)18-26(25)33(12-6-14-42-41-40-35)28(32)19-29-34(13-7-15-43(36,37)38)24-11-10-21(16-27(24)39-29)20-8-4-3-5-9-20/h3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38)/p+1
• InChIKey: MLHDBAFOTRTUNO-UHFFFAOYSA-O
• XLogP: 7.08
• TPSA: 116.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.61
LogP ≤ 5	7.08
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 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (CID 20726511) is 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C\c2oc3cc(-c4ccccc4)ccc3[n+]2CCCS(=O)(=O)O)N(CCCSOOO)c2cc(Cl)c(Cl)cc21.

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

The InChIKey is MLHDBAFOTRTUNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29Cl2N3O7S2/c1-2-32-25-17-22(30)23(31)18-26(25)33(12-6-14-42-41-40-35)28(32)19-29-34(13-7-15-43(36,37)38)24-11-10-21(16-27(24)39-29)20-8-4-3-5-9-20/h3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38)/p+1.

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

3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 667.61 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)propyl]benzimidazol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20726511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).