4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane

C36H63N3O6 — CID 122415023

IUPAC4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane
SMILESCC1(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)c(OC3CCC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C36H63N3O6/c1-31(2)18-15-26(22-34(7,8)37(31)40)43-25-13-14-29(44-27-16-19-32(3,4)38(41)35(9,10)23-27)30(21-25)45-28-17-20-33(5,6)39(42)36(11,12)24-28/h13-14,21,26-28,40-42H,15-20,22-24H2,1-12H3
InChIKeyULABXRBDUMFXTC-UHFFFAOYSA-N
MW633.92 g/mol
LogP8.23
Rot. Bonds6

About 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane

4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane (PubChem CID 122415023) has the molecular formula C36H63N3O6 and a molecular weight of 633.92 g/mol. Its IUPAC name is 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane.

Molecular Properties

Compound Name4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane
PubChem CID122415023
Molecular FormulaC36H63N3O6
Molecular Weight633.92 g/mol
Exact Mass633.47
IUPAC Name4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane
SMILESCC1(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)c(OC3CCC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C36H63N3O6/c1-31(2)18-15-26(22-34(7,8)37(31)40)43-25-13-14-29(44-27-16-19-32(3,4)38(41)35(9,10)23-27)30(21-25)45-28-17-20-33(5,6)39(42)36(11,12)24-28/h13-14,21,26-28,40-42H,15-20,22-24H2,1-12H3
InChIKeyULABXRBDUMFXTC-UHFFFAOYSA-N
XLogP8.23
TPSA98.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane?
The IUPAC name of 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane (CID 122415023) is 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane.
What is the SMILES notation for 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane?
The canonical SMILES for 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane is CC1(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)c(OC3CCC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.
What is the InChIKey of 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane?
The InChIKey is ULABXRBDUMFXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O6/c1-31(2)18-15-26(22-34(7,8)37(31)40)43-25-13-14-29(44-27-16-19-32(3,4)38(41)35(9,10)23-27)30(21-25)45-28-17-20-33(5,6)39(42)36(11,12)24-28/h13-14,21,26-28,40-42H,15-20,22-24H2,1-12H3.
What are the key properties of 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane?
4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane has a molecular weight of 633.92 g/mol, XLogP of 8.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis[(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy]phenoxy]-1-hydroxy-2,2,7,7-tetramethylazepane is sourced from PubChem (CID 122415023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).