4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol

C33H58N2O11 — CID 10462009

IUPAC4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
SMILESCc1cc(CN2CCOCCOCCOCCOCCOCC2)c(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
InChIInChI=1S/C33H58N2O11/c1-30-26-31(28-34-2-6-37-10-14-41-18-22-45-23-19-42-15-11-38-7-3-34)33(36)32(27-30)29-35-4-8-39-12-16-43-20-24-46-25-21-44-17-13-40-9-5-35/h26-27,36H,2-25,28-29H2,1H3
InChIKeyMQUYPYQFYAZPJC-UHFFFAOYSA-N
MW658.83 g/mol
LogP1.50
Rot. Bonds4

About 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol

4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol (PubChem CID 10462009) has the molecular formula C33H58N2O11 and a molecular weight of 658.83 g/mol. Its IUPAC name is 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
PubChem CID10462009
Molecular FormulaC33H58N2O11
Molecular Weight658.83 g/mol
Exact Mass658.40
IUPAC Name4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
SMILESCc1cc(CN2CCOCCOCCOCCOCCOCC2)c(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
InChIInChI=1S/C33H58N2O11/c1-30-26-31(28-34-2-6-37-10-14-41-18-22-45-23-19-42-15-11-38-7-3-34)33(36)32(27-30)29-35-4-8-39-12-16-43-20-24-46-25-21-44-17-13-40-9-5-35/h26-27,36H,2-25,28-29H2,1H3
InChIKeyMQUYPYQFYAZPJC-UHFFFAOYSA-N
XLogP1.50
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
4-(fluoren-9-ylidenemethyl)-2,6-bis(morpholin-4-ylmethyl)phenol
CID 16681691
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol?
The IUPAC name of 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol (CID 10462009) is 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol.
What is the SMILES notation for 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol?
The canonical SMILES for 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol is Cc1cc(CN2CCOCCOCCOCCOCCOCC2)c(O)c(CN2CCOCCOCCOCCOCCOCC2)c1.
What is the InChIKey of 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol?
The InChIKey is MQUYPYQFYAZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O11/c1-30-26-31(28-34-2-6-37-10-14-41-18-22-45-23-19-42-15-11-38-7-3-34)33(36)32(27-30)29-35-4-8-39-12-16-43-20-24-46-25-21-44-17-13-40-9-5-35/h26-27,36H,2-25,28-29H2,1H3.
What are the key properties of 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol?
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol has a molecular weight of 658.83 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol is sourced from PubChem (CID 10462009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).