2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium

C30H41FN2O3S+2 — CID 91572774

About 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium

2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium (PubChem CID 91572774) has the molecular formula C30H41FN2O3S+2 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium
• PubChem CID: 91572774
• Molecular Formula: C30H41FN2O3S+2
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium
• SMILES: C=C(C)C=CC(=CC)S(=O)(=O)[N+](=CC1CCCCC1CCC)CCc1ccc(-c2occ[n+]2C)cc1F
• InChI: InChI=1S/C30H41FN2O3S/c1-6-10-24-11-8-9-12-27(24)22-33(37(34,35)28(7-2)16-13-23(3)4)18-17-25-14-15-26(21-29(25)31)30-32(5)19-20-36-30/h7,13-16,19-22,24,27H,3,6,8-12,17-18H2,1-2,4-5H3/q+2
• InChIKey: OZEXXJUUUJJQPK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 54.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium?

The IUPAC name of 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium (CID 91572774) is 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium.

What is the SMILES notation for 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium?

The canonical SMILES for 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium is C=C(C)C=CC(=CC)S(=O)(=O)[N+](=CC1CCCCC1CCC)CCc1ccc(-c2occ[n+]2C)cc1F.

What is the InChIKey of 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium?

The InChIKey is OZEXXJUUUJJQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O3S/c1-6-10-24-11-8-9-12-27(24)22-33(37(34,35)28(7-2)16-13-23(3)4)18-17-25-14-15-26(21-29(25)31)30-32(5)19-20-36-30/h7,13-16,19-22,24,27H,3,6,8-12,17-18H2,1-2,4-5H3/q+2.

What are the key properties of 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium?

2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium has a molecular weight of 528.73 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium is sourced from PubChem (CID 91572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).