[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate

C31H58N2O3 — CID 21266138

IUPAC[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C
InChIInChI=1S/C31H58N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30(34)36-27-28-22-19-20-23-29(28)31(35)32-25-21-26-33(2)3/h19-20,28-29H,4-18,21-27H2,1-3H3,(H,32,35)
InChIKeyDXCDIZPNGQTBQG-UHFFFAOYSA-N
MW506.82 g/mol
LogP7.44
Rot. Bonds23

About [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate

[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate (PubChem CID 21266138) has the molecular formula C31H58N2O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate.

Molecular Properties

Compound Name[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
PubChem CID21266138
Molecular FormulaC31H58N2O3
Molecular Weight506.82 g/mol
Exact Mass506.44
IUPAC Name[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C
InChIInChI=1S/C31H58N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30(34)36-27-28-22-19-20-23-29(28)31(35)32-25-21-26-33(2)3/h19-20,28-29H,4-18,21-27H2,1-3H3,(H,32,35)
InChIKeyDXCDIZPNGQTBQG-UHFFFAOYSA-N
XLogP7.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate?
The IUPAC name of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate (CID 21266138) is [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate.
What is the SMILES notation for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate?
The canonical SMILES for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C.
What is the InChIKey of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate?
The InChIKey is DXCDIZPNGQTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30(34)36-27-28-22-19-20-23-29(28)31(35)32-25-21-26-33(2)3/h19-20,28-29H,4-18,21-27H2,1-3H3,(H,32,35).
What are the key properties of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate?
[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate has a molecular weight of 506.82 g/mol, XLogP of 7.44, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate is sourced from PubChem (CID 21266138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).