(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium

C40H82NO2+ — CID 87530865

IUPAC(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,4)38-40(43)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,43H,5-38H2,1-4H3/q+1
InChIKeyVMVVNFPUIYIOIS-UHFFFAOYSA-N
MW609.10 g/mol
LogP12.52
Rot. Bonds36

About (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium

(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium (PubChem CID 87530865) has the molecular formula C40H82NO2+ and a molecular weight of 609.10 g/mol. Its IUPAC name is (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
PubChem CID87530865
Molecular FormulaC40H82NO2+
Molecular Weight609.10 g/mol
Exact Mass608.63
IUPAC Name(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,4)38-40(43)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,43H,5-38H2,1-4H3/q+1
InChIKeyVMVVNFPUIYIOIS-UHFFFAOYSA-N
XLogP12.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium?
The IUPAC name of (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium (CID 87530865) is (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium.
What is the SMILES notation for (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium?
The canonical SMILES for (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium?
The InChIKey is VMVVNFPUIYIOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,4)38-40(43)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,43H,5-38H2,1-4H3/q+1.
What are the key properties of (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium?
(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium has a molecular weight of 609.10 g/mol, XLogP of 12.52, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium is sourced from PubChem (CID 87530865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).