1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol

C35H50Br4N2O4 — CID 46901550

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
SMILESCC1CC(C)CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)CC(C)C4)c(Br)c3)cc2Br)C1
InChIInChI=1S/C35H50Br4N2O4/c1-21-7-22(2)14-40(13-21)17-27(42)19-44-33-29(36)9-25(10-30(33)37)35(5,6)26-11-31(38)34(32(39)12-26)45-20-28(43)18-41-15-23(3)8-24(4)16-41/h9-12,21-24,27-28,42-43H,7-8,13-20H2,1-6H3
InChIKeyMSTVIUSEPJSWBX-UHFFFAOYSA-N
MW882.41 g/mol
LogP8.50
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol (PubChem CID 46901550) has the molecular formula C35H50Br4N2O4 and a molecular weight of 882.41 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
PubChem CID46901550
Molecular FormulaC35H50Br4N2O4
Molecular Weight882.41 g/mol
Exact Mass878.05
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
SMILESCC1CC(C)CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)CC(C)C4)c(Br)c3)cc2Br)C1
InChIInChI=1S/C35H50Br4N2O4/c1-21-7-22(2)14-40(13-21)17-27(42)19-44-33-29(36)9-25(10-30(33)37)35(5,6)26-11-31(38)34(32(39)12-26)45-20-28(43)18-41-15-23(3)8-24(4)16-41/h9-12,21-24,27-28,42-43H,7-8,13-20H2,1-6H3
InChIKeyMSTVIUSEPJSWBX-UHFFFAOYSA-N
XLogP8.50
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.41
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol (CID 46901550) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol is CC1CC(C)CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)CC(C)C4)c(Br)c3)cc2Br)C1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
The InChIKey is MSTVIUSEPJSWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50Br4N2O4/c1-21-7-22(2)14-40(13-21)17-27(42)19-44-33-29(36)9-25(10-30(33)37)35(5,6)26-11-31(38)34(32(39)12-26)45-20-28(43)18-41-15-23(3)8-24(4)16-41/h9-12,21-24,27-28,42-43H,7-8,13-20H2,1-6H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol has a molecular weight of 882.41 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 46901550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).