1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide

C26H35BrN2O2 — CID 87653072

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CC(c2ccccc2)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34N2O2.BrH/c1-25(2,3)20-12-18(13-21(24(20)30)26(4,5)6)22(29)16-28-15-19(14-23(28)27)17-10-8-7-9-11-17;/h7-13,19,27,30H,14-16H2,1-6H3;1H/b27-23+;
InChIKeyZCSPTVNVTURXCH-VZXOMLSWSA-N
MW487.48 g/mol
LogP6.21
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide (PubChem CID 87653072) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
PubChem CID87653072
Molecular FormulaC26H35BrN2O2
Molecular Weight487.48 g/mol
Exact Mass486.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CC(c2ccccc2)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34N2O2.BrH/c1-25(2,3)20-12-18(13-21(24(20)30)26(4,5)6)22(29)16-28-15-19(14-23(28)27)17-10-8-7-9-11-17;/h7-13,19,27,30H,14-16H2,1-6H3;1H/b27-23+;
InChIKeyZCSPTVNVTURXCH-VZXOMLSWSA-N
XLogP6.21
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide (CID 87653072) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide is Br.[H]/N=C1\CC(c2ccccc2)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?
The InChIKey is ZCSPTVNVTURXCH-VZXOMLSWSA-N. The full InChI is InChI=1S/C26H34N2O2.BrH/c1-25(2,3)20-12-18(13-21(24(20)30)26(4,5)6)22(29)16-28-15-19(14-23(28)27)17-10-8-7-9-11-17;/h7-13,19,27,30H,14-16H2,1-6H3;1H/b27-23+;.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide has a molecular weight of 487.48 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 87653072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).