N,N-dioctylcarbamoyl chloride

C17H34ClNO — CID 15644923

IUPACN,N-dioctylcarbamoyl chloride
SMILESCCCCCCCCN(CCCCCCCC)C(=O)Cl
InChIInChI=1S/C17H34ClNO/c1-3-5-7-9-11-13-15-19(17(18)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyJTJWDMCEURQUBR-UHFFFAOYSA-N
MW303.92 g/mol
LogP6.37
Rot. Bonds14

About N,N-dioctylcarbamoyl chloride

N,N-dioctylcarbamoyl chloride (PubChem CID 15644923) has the molecular formula C17H34ClNO and a molecular weight of 303.92 g/mol. Its IUPAC name is N,N-dioctylcarbamoyl chloride.

Molecular Properties

Compound NameN,N-dioctylcarbamoyl chloride
PubChem CID15644923
Molecular FormulaC17H34ClNO
Molecular Weight303.92 g/mol
Exact Mass303.23
IUPAC NameN,N-dioctylcarbamoyl chloride
SMILESCCCCCCCCN(CCCCCCCC)C(=O)Cl
InChIInChI=1S/C17H34ClNO/c1-3-5-7-9-11-13-15-19(17(18)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyJTJWDMCEURQUBR-UHFFFAOYSA-N
XLogP6.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.92
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of N,N-dioctylcarbamoyl chloride?
The IUPAC name of N,N-dioctylcarbamoyl chloride (CID 15644923) is N,N-dioctylcarbamoyl chloride.
What is the SMILES notation for N,N-dioctylcarbamoyl chloride?
The canonical SMILES for N,N-dioctylcarbamoyl chloride is CCCCCCCCN(CCCCCCCC)C(=O)Cl.
What is the InChIKey of N,N-dioctylcarbamoyl chloride?
The InChIKey is JTJWDMCEURQUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34ClNO/c1-3-5-7-9-11-13-15-19(17(18)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of N,N-dioctylcarbamoyl chloride?
N,N-dioctylcarbamoyl chloride has a molecular weight of 303.92 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctylcarbamoyl chloride is sourced from PubChem (CID 15644923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).