N,N-dioctadecylcarbamoyl chloride

C37H74ClNO — CID 3016265

IUPACN,N-dioctadecylcarbamoyl chloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl
InChIInChI=1S/C37H74ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37(38)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyGSTUJEWGYSLULH-UHFFFAOYSA-N
MW584.46 g/mol
LogP14.17
Rot. Bonds34

About N,N-dioctadecylcarbamoyl chloride

N,N-dioctadecylcarbamoyl chloride (PubChem CID 3016265) has the molecular formula C37H74ClNO and a molecular weight of 584.46 g/mol. Its IUPAC name is N,N-dioctadecylcarbamoyl chloride.

Molecular Properties

Compound NameN,N-dioctadecylcarbamoyl chloride
PubChem CID3016265
Molecular FormulaC37H74ClNO
Molecular Weight584.46 g/mol
Exact Mass583.55
IUPAC NameN,N-dioctadecylcarbamoyl chloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl
InChIInChI=1S/C37H74ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37(38)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyGSTUJEWGYSLULH-UHFFFAOYSA-N
XLogP14.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Dihexadecylcarbamyl chloride
CID 20231454
Formamide, N,N-dioctyl-
CID 221420
Methyl(octyl)carbamic chloride
CID 15209944
N-heptyl-N-methylcarbamoyl chloride
CID 21736985
N,N-didodecylformamide
CID 614602
N-dodecyl-N-propylformamide
CID 54379720
N-hexadecyl N-octadecyl acetamide
CID 129728392
N-ethyl-N-tetradecylformamide
CID 10038737
N-methyl-N-octadecylcarbamoyl chloride
CID 13007485
Acetyl-dodecyl-dimethylazanium chloride
CID 13908130
N-dodecyl-N-methylcarbamoyl chloride
CID 14857255
Methyl(nonyl)carbamyl chloride
CID 15209945

Frequently Asked Questions

What is the IUPAC name of N,N-dioctadecylcarbamoyl chloride?
The IUPAC name of N,N-dioctadecylcarbamoyl chloride (CID 3016265) is N,N-dioctadecylcarbamoyl chloride.
What is the SMILES notation for N,N-dioctadecylcarbamoyl chloride?
The canonical SMILES for N,N-dioctadecylcarbamoyl chloride is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)Cl.
What is the InChIKey of N,N-dioctadecylcarbamoyl chloride?
The InChIKey is GSTUJEWGYSLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37(38)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of N,N-dioctadecylcarbamoyl chloride?
N,N-dioctadecylcarbamoyl chloride has a molecular weight of 584.46 g/mol, XLogP of 14.17, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctadecylcarbamoyl chloride is sourced from PubChem (CID 3016265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).