4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate

C35H70N2O2 — CID 54673038

IUPAC4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate
SMILESCCCCCCCCCCC(=CCCCCCCNC(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C35H70N2O2/c1-5-7-9-11-13-15-18-22-28-34(29-23-19-16-14-12-10-8-6-2)30-24-20-17-21-25-31-36-35(38)39-33-27-26-32-37(3)4/h30H,5-29,31-33H2,1-4H3,(H,36,38)
InChIKeyRUJMNWTTWXHEBA-UHFFFAOYSA-N
MW550.96 g/mol
LogP10.99
Rot. Bonds30

About 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate

4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate (PubChem CID 54673038) has the molecular formula C35H70N2O2 and a molecular weight of 550.96 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate
PubChem CID54673038
Molecular FormulaC35H70N2O2
Molecular Weight550.96 g/mol
Exact Mass550.54
IUPAC Name4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate
SMILESCCCCCCCCCCC(=CCCCCCCNC(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C35H70N2O2/c1-5-7-9-11-13-15-18-22-28-34(29-23-19-16-14-12-10-8-6-2)30-24-20-17-21-25-31-36-35(38)39-33-27-26-32-37(3)4/h30H,5-29,31-33H2,1-4H3,(H,36,38)
InChIKeyRUJMNWTTWXHEBA-UHFFFAOYSA-N
XLogP10.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate (CID 54673038) is 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate is CCCCCCCCCCC(=CCCCCCCNC(=O)OCCCCN(C)C)CCCCCCCCCC.
What is the InChIKey of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate?
The InChIKey is RUJMNWTTWXHEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O2/c1-5-7-9-11-13-15-18-22-28-34(29-23-19-16-14-12-10-8-6-2)30-24-20-17-21-25-31-36-35(38)39-33-27-26-32-37(3)4/h30H,5-29,31-33H2,1-4H3,(H,36,38).
What are the key properties of 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate?
4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate has a molecular weight of 550.96 g/mol, XLogP of 10.99, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)carbamate is sourced from PubChem (CID 54673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).