2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal

C58H112N2O2 — CID 90033820

IUPAC2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal
SMILESCC(C)(C=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCNC2=O)CC1
InChIInChI=1S/C58H112N2O2/c1-57(2,55-61)60-53-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(51-54-60)50-52-59-56(58)62/h55H,3-54H2,1-2H3,(H,59,62)
InChIKeyUVTBWLLUWQSJRZ-UHFFFAOYSA-N
MW869.55 g/mol
LogP18.51
Rot. Bonds2

About 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal

2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal (PubChem CID 90033820) has the molecular formula C58H112N2O2 and a molecular weight of 869.55 g/mol. Its IUPAC name is 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal.

Molecular Properties

Compound Name2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal
PubChem CID90033820
Molecular FormulaC58H112N2O2
Molecular Weight869.55 g/mol
Exact Mass868.87
IUPAC Name2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal
SMILESCC(C)(C=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCNC2=O)CC1
InChIInChI=1S/C58H112N2O2/c1-57(2,55-61)60-53-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(51-54-60)50-52-59-56(58)62/h55H,3-54H2,1-2H3,(H,59,62)
InChIKeyUVTBWLLUWQSJRZ-UHFFFAOYSA-N
XLogP18.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.55
LogP ≤ 518.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal?
The IUPAC name of 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal (CID 90033820) is 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal.
What is the SMILES notation for 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal?
The canonical SMILES for 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal is CC(C)(C=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCNC2=O)CC1.
What is the InChIKey of 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal?
The InChIKey is UVTBWLLUWQSJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112N2O2/c1-57(2,55-61)60-53-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-58(51-54-60)50-52-59-56(58)62/h55H,3-54H2,1-2H3,(H,59,62).
What are the key properties of 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal?
2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal has a molecular weight of 869.55 g/mol, XLogP of 18.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanal is sourced from PubChem (CID 90033820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).