5-bromo-N,N-bis(2-ethylhexyl)pentanamide

C21H42BrNO — CID 532968

IUPAC5-bromo-N,N-bis(2-ethylhexyl)pentanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCBr
InChIInChI=1S/C21H42BrNO/c1-5-9-13-19(7-3)17-23(21(24)15-11-12-16-22)18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyLUNGCQXCRGMSAN-UHFFFAOYSA-N
MW404.48 g/mol
LogP6.81
Rot. Bonds16

About 5-bromo-N,N-bis(2-ethylhexyl)pentanamide

5-bromo-N,N-bis(2-ethylhexyl)pentanamide (PubChem CID 532968) has the molecular formula C21H42BrNO and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-bromo-N,N-bis(2-ethylhexyl)pentanamide.

Molecular Properties

Compound Name5-bromo-N,N-bis(2-ethylhexyl)pentanamide
PubChem CID532968
Molecular FormulaC21H42BrNO
Molecular Weight404.48 g/mol
Exact Mass403.24
IUPAC Name5-bromo-N,N-bis(2-ethylhexyl)pentanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCBr
InChIInChI=1S/C21H42BrNO/c1-5-9-13-19(7-3)17-23(21(24)15-11-12-16-22)18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyLUNGCQXCRGMSAN-UHFFFAOYSA-N
XLogP6.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.81
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 5-bromo-N,N-bis(2-ethylhexyl)pentanamide?
The IUPAC name of 5-bromo-N,N-bis(2-ethylhexyl)pentanamide (CID 532968) is 5-bromo-N,N-bis(2-ethylhexyl)pentanamide.
What is the SMILES notation for 5-bromo-N,N-bis(2-ethylhexyl)pentanamide?
The canonical SMILES for 5-bromo-N,N-bis(2-ethylhexyl)pentanamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCBr.
What is the InChIKey of 5-bromo-N,N-bis(2-ethylhexyl)pentanamide?
The InChIKey is LUNGCQXCRGMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42BrNO/c1-5-9-13-19(7-3)17-23(21(24)15-11-12-16-22)18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 5-bromo-N,N-bis(2-ethylhexyl)pentanamide?
5-bromo-N,N-bis(2-ethylhexyl)pentanamide has a molecular weight of 404.48 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-bis(2-ethylhexyl)pentanamide is sourced from PubChem (CID 532968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).