2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)

C91H183BrN2O2 — CID 173431728

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)
SMILESC=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.CCCC
InChIInChI=1S/8C10H20.C7H13BrN2O2.C4H10/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3
InChIKeyNSSRNFMTZGUHQG-UHFFFAOYSA-N
MW1417.38 g/mol
LogP34.33
Rot. Bonds60

About 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)

2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene) (PubChem CID 173431728) has the molecular formula C91H183BrN2O2 and a molecular weight of 1417.38 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene).

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)
PubChem CID173431728
Molecular FormulaC91H183BrN2O2
Molecular Weight1417.38 g/mol
Exact Mass1415.35
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)
SMILESC=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.CCCC
InChIInChI=1S/8C10H20.C7H13BrN2O2.C4H10/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3
InChIKeyNSSRNFMTZGUHQG-UHFFFAOYSA-N
XLogP34.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds60
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.38
LogP ≤ 534.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene) (CID 173431728) is 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene).
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene) is C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.CCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)?
The InChIKey is NSSRNFMTZGUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/8C10H20.C7H13BrN2O2.C4H10/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene)?
2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene) has a molecular weight of 1417.38 g/mol, XLogP of 34.33, 60 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;octakis(dec-1-ene) is sourced from PubChem (CID 173431728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).