3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

C30H31FN4O3S — CID 59957800

About 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 59957800) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
• PubChem CID: 59957800
• Molecular Formula: C30H31FN4O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(F)ccc3[n+]2C)N(C)c2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C30H31FN4O3S/c1-4-34-27-20-23(22-10-6-5-7-11-22)14-16-25(27)32(2)29(34)12-8-13-30-33(3)26-17-15-24(31)21-28(26)35(30)18-9-19-39(36,37)38/h5-8,10-17,20-21H,4,9,18-19H2,1-3H3
• InChIKey: VCNLWXNOSVAEFA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.04
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-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 59957800) is 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is CCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(F)ccc3[n+]2C)N(C)c2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

The InChIKey is VCNLWXNOSVAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-4-34-27-20-23(22-10-6-5-7-11-22)14-16-25(27)32(2)29(34)12-8-13-30-33(3)26-17-15-24(31)21-28(26)35(30)18-9-19-39(36,37)38/h5-8,10-17,20-21H,4,9,18-19H2,1-3H3.

What are the key properties of 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 546.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-phenylbenzimidazol-2-ylidene)prop-1-enyl]-6-fluoro-3-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59957800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).