[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium

C31H51N2O6+ — CID 149123947

IUPAC[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium
SMILESCc1ccc(ON2C(C)(C)CCC(OC(=O)CCC(=O)OC3CCC(C)(C)N([OH2+])C(C)(C)C3)CC2(C)C)cc1
InChIInChI=1S/C31H50N2O6/c1-22-10-12-23(13-11-22)39-33-29(4,5)19-17-25(21-31(33,8)9)38-27(35)15-14-26(34)37-24-16-18-28(2,3)32(36)30(6,7)20-24/h10-13,24-25,36H,14-21H2,1-9H3/p+1
InChIKeyRANCINVYNDBTSS-UHFFFAOYSA-O
MW547.76 g/mol
LogP5.62
Rot. Bonds7

About [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium

[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium (PubChem CID 149123947) has the molecular formula C31H51N2O6+ and a molecular weight of 547.76 g/mol. Its IUPAC name is [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium.

Molecular Properties

Compound Name[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium
PubChem CID149123947
Molecular FormulaC31H51N2O6+
Molecular Weight547.76 g/mol
Exact Mass547.37
IUPAC Name[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium
SMILESCc1ccc(ON2C(C)(C)CCC(OC(=O)CCC(=O)OC3CCC(C)(C)N([OH2+])C(C)(C)C3)CC2(C)C)cc1
InChIInChI=1S/C31H50N2O6/c1-22-10-12-23(13-11-22)39-33-29(4,5)19-17-25(21-31(33,8)9)38-27(35)15-14-26(34)37-24-16-18-28(2,3)32(36)30(6,7)20-24/h10-13,24-25,36H,14-21H2,1-9H3/p+1
InChIKeyRANCINVYNDBTSS-UHFFFAOYSA-O
XLogP5.62
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium with MolForge

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Related Compounds

bis(1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate
CID 141285453
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) (4-methylphenyl)methyl carbonate
CID 88974835
bis(4-methylphenyl) butanedioate
CID 14740597
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-benzylideneheptanedioate
CID 59107242
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
(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-[4-[4-(4-methylcyclohexyl)phenyl]phenoxy]butanoate
CID 163298209
2,2-bis(2,2,6,6-tetramethyl-1-phenoxypiperidin-4-yl)decanedioate
CID 22598269
4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid
CID 118941568
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) hexanedioate
CID 57039687
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
bis(1-tert-butyl-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CID 172808816

Frequently Asked Questions

What is the IUPAC name of [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium?
The IUPAC name of [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium (CID 149123947) is [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium.
What is the SMILES notation for [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium?
The canonical SMILES for [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium is Cc1ccc(ON2C(C)(C)CCC(OC(=O)CCC(=O)OC3CCC(C)(C)N([OH2+])C(C)(C)C3)CC2(C)C)cc1.
What is the InChIKey of [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium?
The InChIKey is RANCINVYNDBTSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H50N2O6/c1-22-10-12-23(13-11-22)39-33-29(4,5)19-17-25(21-31(33,8)9)38-27(35)15-14-26(34)37-24-16-18-28(2,3)32(36)30(6,7)20-24/h10-13,24-25,36H,14-21H2,1-9H3/p+1.
What are the key properties of [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium?
[2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium has a molecular weight of 547.76 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,7,7-tetramethyl-4-[4-oxo-4-[2,2,7,7-tetramethyl-1-(4-methylphenoxy)azepan-4-yl]oxybutanoyl]oxyazepan-1-yl]oxidanium is sourced from PubChem (CID 149123947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).