1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide

C24H28F3N4O3S+ — CID 90401827

About 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide

1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide (PubChem CID 90401827) has the molecular formula C24H28F3N4O3S+ and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide
• PubChem CID: 90401827
• Molecular Formula: C24H28F3N4O3S+
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide
• SMILES: CNC1Cc2ccc(OCC[N+]3(C)C=NC(S(N)(=O)=O)=C3)cc2C1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28F3N4O3S/c1-29-22-12-17-6-7-19(34-9-8-31(2)14-23(30-15-31)35(28,32)33)13-20(17)21(22)11-16-4-3-5-18(10-16)24(25,26)27/h3-7,10,13-15,21-22,29H,8-9,11-12H2,1-2H3,(H2,28,32,33)/q+1
• InChIKey: AJRWZQWDFWZYAM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 93.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide?

The IUPAC name of 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide (CID 90401827) is 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide.

What is the SMILES notation for 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide?

The canonical SMILES for 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide is CNC1Cc2ccc(OCC[N+]3(C)C=NC(S(N)(=O)=O)=C3)cc2C1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide?

The InChIKey is AJRWZQWDFWZYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N4O3S/c1-29-22-12-17-6-7-19(34-9-8-31(2)14-23(30-15-31)35(28,32)33)13-20(17)21(22)11-16-4-3-5-18(10-16)24(25,26)27/h3-7,10,13-15,21-22,29H,8-9,11-12H2,1-2H3,(H2,28,32,33)/q+1.

What are the key properties of 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide?

1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide has a molecular weight of 509.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide is sourced from PubChem (CID 90401827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).