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

C37H58Br4N2O4 — CID 46901552

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol
SMILESCCCCN(CCCC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CCCC)CCCC)c(Br)c2)cc1Br
InChIInChI=1S/C37H58Br4N2O4/c1-7-11-15-42(16-12-8-2)23-29(44)25-46-35-31(38)19-27(20-32(35)39)37(5,6)28-21-33(40)36(34(41)22-28)47-26-30(45)24-43(17-13-9-3)18-14-10-4/h19-22,29-30,44-45H,7-18,23-26H2,1-6H3
InChIKeyXILSMSISXMCKEO-UHFFFAOYSA-N
MW914.50 g/mol
LogP10.35
Rot. Bonds24

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

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol (PubChem CID 46901552) has the molecular formula C37H58Br4N2O4 and a molecular weight of 914.50 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol
PubChem CID46901552
Molecular FormulaC37H58Br4N2O4
Molecular Weight914.50 g/mol
Exact Mass910.11
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol
SMILESCCCCN(CCCC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CCCC)CCCC)c(Br)c2)cc1Br
InChIInChI=1S/C37H58Br4N2O4/c1-7-11-15-42(16-12-8-2)23-29(44)25-46-35-31(38)19-27(20-32(35)39)37(5,6)28-21-33(40)36(34(41)22-28)47-26-30(45)24-43(17-13-9-3)18-14-10-4/h19-22,29-30,44-45H,7-18,23-26H2,1-6H3
InChIKeyXILSMSISXMCKEO-UHFFFAOYSA-N
XLogP10.35
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.50
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2,2-Bis(3,5-dibromo-4-(2-hydroxyethoxy)phenyl)propane
CID 20113
2-[[3-(2-Bromo-4-propan-2-ylphenoxy)-2-hydroxypropyl]-methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 44537022
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
2-Propanol, 1,1'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[3-(di-2-propen-1-ylamino)-
CID 109327
1-[2,6-Dibromo-4-[2-[3,5-dibromo-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-ol
CID 46901551
3,3'-((Propane-2,2-diylbis(2,6-dibromo-4,1-phenylene))bis(oxy))bis(1-morpholinopropan-2-ol)
CID 3090938
Epon 1124A80
CID 3084574
1-[2,6-Dibromo-4-(2-{3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl}propan-2-YL)phenoxy]-3-(diethylamino)propan-2-OL
CID 3110313
3-[4-(1-{3,5-Dibromo-4-[2-hydroxy-3-(4-methylpiperazinyl)propoxy]phenyl}-isopr opyl)-2,6-dibromophenoxy]-1-(4-methylpiperazinyl)propan-2-ol
CID 16431737
1-[2,6-Dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 46900896
1-[2,6-Dibromo-4-[2-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 46901059
1-[2,6-Dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 46901062

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol (CID 46901552) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol is CCCCN(CCCC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CCCC)CCCC)c(Br)c2)cc1Br.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol?
The InChIKey is XILSMSISXMCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58Br4N2O4/c1-7-11-15-42(16-12-8-2)23-29(44)25-46-35-31(38)19-27(20-32(35)39)37(5,6)28-21-33(40)36(34(41)22-28)47-26-30(45)24-43(17-13-9-3)18-14-10-4/h19-22,29-30,44-45H,7-18,23-26H2,1-6H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol has a molecular weight of 914.50 g/mol, XLogP of 10.35, 24 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-(dibutylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(dibutylamino)propan-2-ol is sourced from PubChem (CID 46901552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).