1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide

C29H47BrN2O3 — CID 87651814

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide (PubChem CID 87651814) has the molecular formula C29H47BrN2O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide
• PubChem CID: 87651814
• Molecular Formula: C29H47BrN2O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide
• SMILES: Br.[H]/N=C1\C2CC(CC(O)(CC)CC)CC2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H46N2O3.BrH/c1-9-29(34,10-2)15-18-11-20-16-31(26(30)21(20)12-18)17-24(32)19-13-22(27(3,4)5)25(33)23(14-19)28(6,7)8;/h13-14,18,20-21,30,33-34H,9-12,15-17H2,1-8H3;1H/b30-26+
• InChIKey: JRKUJUXSZOOGGI-REAKUJNMSA-N
• XLogP: 6.62
• TPSA: 84.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide (CID 87651814) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide is Br.[H]/N=C1\C2CC(CC(O)(CC)CC)CC2CN1CC(=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-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide?

The InChIKey is JRKUJUXSZOOGGI-REAKUJNMSA-N. The full InChI is InChI=1S/C29H46N2O3.BrH/c1-9-29(34,10-2)15-18-11-20-16-31(26(30)21(20)12-18)17-24(32)19-13-22(27(3,4)5)25(33)23(14-19)28(6,7)8;/h13-14,18,20-21,30,33-34H,9-12,15-17H2,1-8H3;1H/b30-26+;.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide has a molecular weight of 551.61 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide is sourced from PubChem (CID 87651814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).