[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate

C39H41N3O5S — CID 89309968

IUPAC[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate
SMILESCCCC(C)(Nc1ccc(/C=C2\N=C(OS(=O)(=O)O)N(CC)C2=O)cc1)c1ccc(/C=C(\c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C39H41N3O5S/c1-6-23-39(5,41-34-21-16-30(17-22-34)26-36-37(43)42(7-2)38(40-36)47-48(44,45)46)33-19-14-29(15-20-33)25-35(31-11-9-8-10-12-31)32-18-13-27(3)28(4)24-32/h8-22,24-26,41H,6-7,23H2,1-5H3,(H,44,45,46)/b35-25+,36-26-
InChIKeyNJJQGXUQYJWCNP-GCZHPPLJSA-N
MW663.84 g/mol
LogP8.40
Rot. Bonds11

About [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate

[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate (PubChem CID 89309968) has the molecular formula C39H41N3O5S and a molecular weight of 663.84 g/mol. Its IUPAC name is [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate
PubChem CID89309968
Molecular FormulaC39H41N3O5S
Molecular Weight663.84 g/mol
Exact Mass663.28
IUPAC Name[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate
SMILESCCCC(C)(Nc1ccc(/C=C2\N=C(OS(=O)(=O)O)N(CC)C2=O)cc1)c1ccc(/C=C(\c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C39H41N3O5S/c1-6-23-39(5,41-34-21-16-30(17-22-34)26-36-37(43)42(7-2)38(40-36)47-48(44,45)46)33-19-14-29(15-20-33)25-35(31-11-9-8-10-12-31)32-18-13-27(3)28(4)24-32/h8-22,24-26,41H,6-7,23H2,1-5H3,(H,44,45,46)/b35-25+,36-26-
InChIKeyNJJQGXUQYJWCNP-GCZHPPLJSA-N
XLogP8.40
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate?
The IUPAC name of [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate (CID 89309968) is [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate.
What is the SMILES notation for [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate?
The canonical SMILES for [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate is CCCC(C)(Nc1ccc(/C=C2\N=C(OS(=O)(=O)O)N(CC)C2=O)cc1)c1ccc(/C=C(\c2ccccc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate?
The InChIKey is NJJQGXUQYJWCNP-GCZHPPLJSA-N. The full InChI is InChI=1S/C39H41N3O5S/c1-6-23-39(5,41-34-21-16-30(17-22-34)26-36-37(43)42(7-2)38(40-36)47-48(44,45)46)33-19-14-29(15-20-33)25-35(31-11-9-8-10-12-31)32-18-13-27(3)28(4)24-32/h8-22,24-26,41H,6-7,23H2,1-5H3,(H,44,45,46)/b35-25+,36-26-.
What are the key properties of [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate?
[(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate has a molecular weight of 663.84 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[4-[2-[4-[(E)-2-(3,4-dimethylphenyl)-2-phenylethenyl]phenyl]pentan-2-ylamino]phenyl]methylidene]-1-ethyl-5-oxoimidazol-2-yl] hydrogen sulfate is sourced from PubChem (CID 89309968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).