(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

IUPAC(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
SMILESCCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1
InChIInChI=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+
InChIKeyBXWYCRAKMJMKES-RVDMUPIBSA-N
MW675.94 g/mol
LogP6.84
Rot. Bonds18

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 CID158179812
Molecular FormulaC38H47N2O5S2+
Molecular Weight675.94 g/mol
Exact Mass675.29
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
SMILESCCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1
InChIInChI=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+
InChIKeyBXWYCRAKMJMKES-RVDMUPIBSA-N
XLogP6.84
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.94
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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).