6-bromo-N,N-bis(2-ethylhexyl)hexanamide

C22H44BrNO — CID 533336

IUPAC6-bromo-N,N-bis(2-ethylhexyl)hexanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCCBr
InChIInChI=1S/C22H44BrNO/c1-5-9-14-20(7-3)18-24(19-21(8-4)15-10-6-2)22(25)16-12-11-13-17-23/h20-21H,5-19H2,1-4H3
InChIKeyKDQYJOXEUADVMC-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.20
Rot. Bonds17

About 6-bromo-N,N-bis(2-ethylhexyl)hexanamide

6-bromo-N,N-bis(2-ethylhexyl)hexanamide (PubChem CID 533336) has the molecular formula C22H44BrNO and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-bromo-N,N-bis(2-ethylhexyl)hexanamide.

Molecular Properties

Compound Name6-bromo-N,N-bis(2-ethylhexyl)hexanamide
PubChem CID533336
Molecular FormulaC22H44BrNO
Molecular Weight418.50 g/mol
Exact Mass417.26
IUPAC Name6-bromo-N,N-bis(2-ethylhexyl)hexanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCCBr
InChIInChI=1S/C22H44BrNO/c1-5-9-14-20(7-3)18-24(19-21(8-4)15-10-6-2)22(25)16-12-11-13-17-23/h20-21H,5-19H2,1-4H3
InChIKeyKDQYJOXEUADVMC-UHFFFAOYSA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(2-ethylhexyl)hexanamide?
The IUPAC name of 6-bromo-N,N-bis(2-ethylhexyl)hexanamide (CID 533336) is 6-bromo-N,N-bis(2-ethylhexyl)hexanamide.
What is the SMILES notation for 6-bromo-N,N-bis(2-ethylhexyl)hexanamide?
The canonical SMILES for 6-bromo-N,N-bis(2-ethylhexyl)hexanamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCCBr.
What is the InChIKey of 6-bromo-N,N-bis(2-ethylhexyl)hexanamide?
The InChIKey is KDQYJOXEUADVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44BrNO/c1-5-9-14-20(7-3)18-24(19-21(8-4)15-10-6-2)22(25)16-12-11-13-17-23/h20-21H,5-19H2,1-4H3.
What are the key properties of 6-bromo-N,N-bis(2-ethylhexyl)hexanamide?
6-bromo-N,N-bis(2-ethylhexyl)hexanamide has a molecular weight of 418.50 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(2-ethylhexyl)hexanamide is sourced from PubChem (CID 533336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).