N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide

C38H68BrNO3 — CID 173264268

IUPACN-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CBr)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H68BrNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)40(38(43)35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3
InChIKeyIKDWLZZNPXZHGE-UHFFFAOYSA-N
MW666.87 g/mol
LogP12.34
Rot. Bonds31

About N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide

N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide (PubChem CID 173264268) has the molecular formula C38H68BrNO3 and a molecular weight of 666.87 g/mol. Its IUPAC name is N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide.

Molecular Properties

Compound NameN-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide
PubChem CID173264268
Molecular FormulaC38H68BrNO3
Molecular Weight666.87 g/mol
Exact Mass665.44
IUPAC NameN-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CBr)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H68BrNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)40(38(43)35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3
InChIKeyIKDWLZZNPXZHGE-UHFFFAOYSA-N
XLogP12.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-N-ethyl-N-hydroxyoctadec-9-enamide
CID 175574437
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
(Z)-N,N-diethyloctadec-9-enamide;phosphoric acid
CID 172720663
(E)-nonadec-12-en-9-one
CID 15584258
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
(Z)-N,N-dimethyloctadec-9-enamide;phosphoric acid
CID 174485021
hexacosa-17,20-dien-9-one
CID 163047379
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide?
The IUPAC name of N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide (CID 173264268) is N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide.
What is the SMILES notation for N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide?
The canonical SMILES for N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CBr)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide?
The InChIKey is IKDWLZZNPXZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68BrNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)40(38(43)35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3.
What are the key properties of N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide?
N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide has a molecular weight of 666.87 g/mol, XLogP of 12.34, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide is sourced from PubChem (CID 173264268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).