[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate

C34H63N3O5 — CID 21266132

IUPAC[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(OC(C)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H63N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)30-23-21-24-32(42-29(2)38)31(30)28-41-34(40)36-26-22-27-37(3)4/h21,24,30-32H,5-20,22-23,25-28H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyZAFIZEMSUXHNKJ-UHFFFAOYSA-N
MW593.89 g/mol
LogP7.17
Rot. Bonds25

About [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate

[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate (PubChem CID 21266132) has the molecular formula C34H63N3O5 and a molecular weight of 593.89 g/mol. Its IUPAC name is [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate
PubChem CID21266132
Molecular FormulaC34H63N3O5
Molecular Weight593.89 g/mol
Exact Mass593.48
IUPAC Name[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(OC(C)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H63N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)30-23-21-24-32(42-29(2)38)31(30)28-41-34(40)36-26-22-27-37(3)4/h21,24,30-32H,5-20,22-23,25-28H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyZAFIZEMSUXHNKJ-UHFFFAOYSA-N
XLogP7.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.89
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate;hydrochloride
CID 9851050
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 9851051
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-morpholin-4-ylpropyl)carbamate
CID 9959900
[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
CID 21266128
[6-(Octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl 4-(dimethylamino)butanoate
CID 21266134
[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266140
[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266147
[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266152
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
CID 21266161
[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266163
[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266174
[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 21266183

Frequently Asked Questions

What is the IUPAC name of [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate (CID 21266132) is [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(OC(C)=O)C1COC(=O)NCCCN(C)C.
What is the InChIKey of [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate?
The InChIKey is ZAFIZEMSUXHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)30-23-21-24-32(42-29(2)38)31(30)28-41-34(40)36-26-22-27-37(3)4/h21,24,30-32H,5-20,22-23,25-28H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate?
[6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate has a molecular weight of 593.89 g/mol, XLogP of 7.17, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 21266132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).