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

C29H42Br4N2O4 — CID 3110313

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol
SMILESCCN(CC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CC)CC)c(Br)c2)cc1Br
InChIInChI=1S/C29H42Br4N2O4/c1-7-34(8-2)15-21(36)17-38-27-23(30)11-19(12-24(27)31)29(5,6)20-13-25(32)28(26(33)14-20)39-18-22(37)16-35(9-3)10-4/h11-14,21-22,36-37H,7-10,15-18H2,1-6H3
InChIKeyKQLGSYMXSSHNSQ-UHFFFAOYSA-N
MW802.28 g/mol
LogP7.23
Rot. Bonds16

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

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol (PubChem CID 3110313) has the molecular formula C29H42Br4N2O4 and a molecular weight of 802.28 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol
PubChem CID3110313
Molecular FormulaC29H42Br4N2O4
Molecular Weight802.28 g/mol
Exact Mass797.99
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol
SMILESCCN(CC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CC)CC)c(Br)c2)cc1Br
InChIInChI=1S/C29H42Br4N2O4/c1-7-34(8-2)15-21(36)17-38-27-23(30)11-19(12-24(27)31)29(5,6)20-13-25(32)28(26(33)14-20)39-18-22(37)16-35(9-3)10-4/h11-14,21-22,36-37H,7-10,15-18H2,1-6H3
InChIKeyKQLGSYMXSSHNSQ-UHFFFAOYSA-N
XLogP7.23
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.28
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)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-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The IUPAC name of 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) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol is CCN(CC)CC(O)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(O)CN(CC)CC)c(Br)c2)cc1Br.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The InChIKey is KQLGSYMXSSHNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42Br4N2O4/c1-7-34(8-2)15-21(36)17-38-27-23(30)11-19(12-24(27)31)29(5,6)20-13-25(32)28(26(33)14-20)39-18-22(37)16-35(9-3)10-4/h11-14,21-22,36-37H,7-10,15-18H2,1-6H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol has a molecular weight of 802.28 g/mol, XLogP of 7.23, 16 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-(diethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 3110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).