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

C34H64N4O4 — CID 21266183

IUPAC[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(=O)NC)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H64N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-33(40)30-24-21-23-29(32(39)35-2)31(30)28-42-34(41)37-26-22-27-38(3)4/h21,23,29-31H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyFHRCTUMUJAXSIV-UHFFFAOYSA-N
MW592.91 g/mol
LogP6.60
Rot. Bonds25

About [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266183) has the molecular formula C34H64N4O4 and a molecular weight of 592.91 g/mol. Its IUPAC name is [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266183
Molecular FormulaC34H64N4O4
Molecular Weight592.91 g/mol
Exact Mass592.49
IUPAC Name[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(=O)NC)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H64N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-33(40)30-24-21-23-29(32(39)35-2)31(30)28-42-34(41)37-26-22-27-38(3)4/h21,23,29-31H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyFHRCTUMUJAXSIV-UHFFFAOYSA-N
XLogP6.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 56.60
H-Bond Donors ≤ 53
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 [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266183) is [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(=O)NC)C1COC(=O)NCCCN(C)C.
What is the InChIKey of [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is FHRCTUMUJAXSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-33(40)30-24-21-23-29(32(39)35-2)31(30)28-42-34(41)37-26-22-27-38(3)4/h21,23,29-31H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 592.91 g/mol, XLogP of 6.60, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyl)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).