(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol

C33H46Br4N2O4 — CID 99652347

About (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol (PubChem CID 99652347) has the molecular formula C33H46Br4N2O4 and a molecular weight of 854.36 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
• PubChem CID: 99652347
• Molecular Formula: C33H46Br4N2O4
• Molecular Weight: 854.36 g/mol
• Exact Mass: 850.02
• IUPAC Name: (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
• SMILES: CC(C)(c1cc(Br)c(OC[C@H](O)CN2CCCCCC2)c(Br)c1)c1cc(Br)c(OC[C@H](O)CN2CCCCCC2)c(Br)c1
• InChI: InChI=1S/C33H46Br4N2O4/c1-33(2,23-15-27(34)31(28(35)16-23)42-21-25(40)19-38-11-7-3-4-8-12-38)24-17-29(36)32(30(37)18-24)43-22-26(41)20-39-13-9-5-6-10-14-39/h15-18,25-26,40-41H,3-14,19-22H2,1-2H3/t25-,26-/m1/s1
• InChIKey: AFUAUZQLJVZUDG-CLJLJLNGSA-N
• XLogP: 8.29
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.36
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?

The IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol (CID 99652347) is (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol is CC(C)(c1cc(Br)c(OC[C@H](O)CN2CCCCCC2)c(Br)c1)c1cc(Br)c(OC[C@H](O)CN2CCCCCC2)c(Br)c1.

What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?

The InChIKey is AFUAUZQLJVZUDG-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H46Br4N2O4/c1-33(2,23-15-27(34)31(28(35)16-23)42-21-25(40)19-38-11-7-3-4-8-12-38)24-17-29(36)32(30(37)18-24)43-22-26(41)20-39-13-9-5-6-10-14-39/h15-18,25-26,40-41H,3-14,19-22H2,1-2H3/t25-,26-/m1/s1.

What are the key properties of (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol?

(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol has a molecular weight of 854.36 g/mol, XLogP of 8.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol is sourced from PubChem (CID 99652347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).