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

C35H46Br4N2O8 — CID 46901551

IUPAC1-[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
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1
InChIInChI=1S/C35H46Br4N2O8/c1-33(2,23-15-27(36)31(28(37)16-23)44-21-25(42)19-40-7-3-34(4-8-40)46-11-12-47-34)24-17-29(38)32(30(39)18-24)45-22-26(43)20-41-9-5-35(6-10-41)48-13-14-49-35/h15-18,25-26,42-43H,3-14,19-22H2,1-2H3
InChIKeyNEYJXFWMMBBXBO-UHFFFAOYSA-N
MW942.37 g/mol
LogP6.22
Rot. Bonds12

About 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

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 (PubChem CID 46901551) has the molecular formula C35H46Br4N2O8 and a molecular weight of 942.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46901551
Molecular FormulaC35H46Br4N2O8
Molecular Weight942.37 g/mol
Exact Mass938.00
IUPAC Name1-[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
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1
InChIInChI=1S/C35H46Br4N2O8/c1-33(2,23-15-27(36)31(28(37)16-23)44-21-25(42)19-40-7-3-34(4-8-40)46-11-12-47-34)24-17-29(38)32(30(39)18-24)45-22-26(43)20-41-9-5-35(6-10-41)48-13-14-49-35/h15-18,25-26,42-43H,3-14,19-22H2,1-2H3
InChIKeyNEYJXFWMMBBXBO-UHFFFAOYSA-N
XLogP6.22
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.37
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCC3(CC2)OCCO3)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is NEYJXFWMMBBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Br4N2O8/c1-33(2,23-15-27(36)31(28(37)16-23)44-21-25(42)19-40-7-3-34(4-8-40)46-11-12-47-34)24-17-29(38)32(30(39)18-24)45-22-26(43)20-41-9-5-35(6-10-41)48-13-14-49-35/h15-18,25-26,42-43H,3-14,19-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 942.37 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46901551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).