[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

C33H60N4O3 — CID 21266133

IUPAC[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C(C#N)C=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(38)31-29(27-34)22-20-23-30(31)28-40-33(39)36-25-21-26-37(2)3/h20,22,29-31H,4-19,21,23-26,28H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyHAJZEXQLMPVIKH-UHFFFAOYSA-N
MW560.87 g/mol
LogP7.37
Rot. Bonds24

About [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266133) has the molecular formula C33H60N4O3 and a molecular weight of 560.87 g/mol. Its IUPAC name is [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266133
Molecular FormulaC33H60N4O3
Molecular Weight560.87 g/mol
Exact Mass560.47
IUPAC Name[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C(C#N)C=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(38)31-29(27-34)22-20-23-30(31)28-40-33(39)36-25-21-26-37(2)3/h20,22,29-31H,4-19,21,23-26,28H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyHAJZEXQLMPVIKH-UHFFFAOYSA-N
XLogP7.37
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 57.37
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 [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266133) is [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1C(C#N)C=CCC1COC(=O)NCCCN(C)C.
What is the InChIKey of [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is HAJZEXQLMPVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(38)31-29(27-34)22-20-23-30(31)28-40-33(39)36-25-21-26-37(2)3/h20,22,29-31H,4-19,21,23-26,28H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 560.87 g/mol, XLogP of 7.37, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).