1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane

C31H54N2O4 — CID 122414936

IUPAC1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane
SMILESCCCCCON1C(C)(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)cc2)CC1(C)C
InChIInChI=1S/C31H54N2O4/c1-10-11-12-21-35-33-29(4,5)20-18-27(23-31(33,8)9)37-25-15-13-24(14-16-25)36-26-17-19-28(2,3)32(34)30(6,7)22-26/h13-16,26-27,34H,10-12,17-23H2,1-9H3
InChIKeyLWLQXBAANUSDSN-UHFFFAOYSA-N
MW518.78 g/mol
LogP7.78
Rot. Bonds9

About 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane

1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane (PubChem CID 122414936) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane.

Molecular Properties

Compound Name1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane
PubChem CID122414936
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Name1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane
SMILESCCCCCON1C(C)(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)cc2)CC1(C)C
InChIInChI=1S/C31H54N2O4/c1-10-11-12-21-35-33-29(4,5)20-18-27(23-31(33,8)9)37-25-15-13-24(14-16-25)36-26-17-19-28(2,3)32(34)30(6,7)22-26/h13-16,26-27,34H,10-12,17-23H2,1-9H3
InChIKeyLWLQXBAANUSDSN-UHFFFAOYSA-N
XLogP7.78
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl)oxy-5-(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxyphenoxy]-1-methoxy-2,2,7,7-tetramethylazepane
CID 129212726
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
1-butoxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethylazepan-4-yl)oxybutoxy]azepane
CID 122414862
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
CID 151973385
2-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)phenol
CID 175160765
4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane
CID 122415074
1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol
CID 54197471
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
CID 122414841

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane?
The IUPAC name of 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane (CID 122414936) is 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane.
What is the SMILES notation for 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane?
The canonical SMILES for 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane is CCCCCON1C(C)(C)CCC(Oc2ccc(OC3CCC(C)(C)N(O)C(C)(C)C3)cc2)CC1(C)C.
What is the InChIKey of 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane?
The InChIKey is LWLQXBAANUSDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O4/c1-10-11-12-21-35-33-29(4,5)20-18-27(23-31(33,8)9)37-25-15-13-24(14-16-25)36-26-17-19-28(2,3)32(34)30(6,7)22-26/h13-16,26-27,34H,10-12,17-23H2,1-9H3.
What are the key properties of 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane?
1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane has a molecular weight of 518.78 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane is sourced from PubChem (CID 122414936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).