[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate

C33H58N4O3 — CID 21266148

IUPAC[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCn1ccnc1
InChIInChI=1S/C33H58N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37/h17-18,25,27,29-31H,2-16,19-24,26,28H2,1H3,(H,35,38)(H,36,39)
InChIKeyVLNSPADYXAPKSL-UHFFFAOYSA-N
MW558.85 g/mol
LogP7.96
Rot. Bonds24

About [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate

[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 21266148) has the molecular formula C33H58N4O3 and a molecular weight of 558.85 g/mol. Its IUPAC name is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID21266148
Molecular FormulaC33H58N4O3
Molecular Weight558.85 g/mol
Exact Mass558.45
IUPAC Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCn1ccnc1
InChIInChI=1S/C33H58N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37/h17-18,25,27,29-31H,2-16,19-24,26,28H2,1H3,(H,35,38)(H,36,39)
InChIKeyVLNSPADYXAPKSL-UHFFFAOYSA-N
XLogP7.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate (CID 21266148) is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCn1ccnc1.
What is the InChIKey of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is VLNSPADYXAPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37/h17-18,25,27,29-31H,2-16,19-24,26,28H2,1H3,(H,35,38)(H,36,39).
What are the key properties of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate?
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 558.85 g/mol, XLogP of 7.96, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 21266148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).