(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one

C38H47N2O5S2+ — CID 158179812

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158179812) has the molecular formula C38H47N2O5S2+ and a molecular weight of 675.94 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158179812
• Molecular Formula: C38H47N2O5S2+
• Molecular Weight: 675.94 g/mol
• Exact Mass: 675.29
• IUPAC Name: (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1
• InChI: InChI=1S/C38H47N2O5S2/c1-6-8-23-44-24-25-45-35-16-12-31(13-17-35)32-14-20-37(47(43)29(3)4)33(27-32)11-15-34(41)26-30-9-18-36(19-10-30)46(42)28-38-39(5)21-22-40(38)7-2/h9-22,27,29H,6-8,23-26,28H2,1-5H3/q+1/b15-11+
• InChIKey: BXWYCRAKMJMKES-RVDMUPIBSA-N
• XLogP: 6.84
• TPSA: 78.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.94
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158179812) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1.

What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is BXWYCRAKMJMKES-RVDMUPIBSA-N. The full InChI is InChI=1S/C38H47N2O5S2/c1-6-8-23-44-24-25-45-35-16-12-31(13-17-35)32-14-20-37(47(43)29(3)4)33(27-32)11-15-34(41)26-30-9-18-36(19-10-30)46(42)28-38-39(5)21-22-40(38)7-2/h9-22,27,29H,6-8,23-26,28H2,1-5H3/q+1/b15-11+.

What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 675.94 g/mol, XLogP of 6.84, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158179812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).