1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide

C31H47Br2NO2 — CID 67819677

IUPAC1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC=COc1cn(Cc2ccccc2)c(CBr)cc1=O
InChIInChI=1S/C31H46BrNO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-35-31-27-33(29(25-32)24-30(31)34)26-28-21-18-17-19-22-28;/h17-24,27H,2-16,25-26H2,1H3;1H
InChIKeyNAEGMMKSHDDFSW-UHFFFAOYSA-N
MW625.53 g/mol
LogP10.13
Rot. Bonds20

About 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide

1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide (PubChem CID 67819677) has the molecular formula C31H47Br2NO2 and a molecular weight of 625.53 g/mol. Its IUPAC name is 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide.

Molecular Properties

Compound Name1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide
PubChem CID67819677
Molecular FormulaC31H47Br2NO2
Molecular Weight625.53 g/mol
Exact Mass623.20
IUPAC Name1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC=COc1cn(Cc2ccccc2)c(CBr)cc1=O
InChIInChI=1S/C31H46BrNO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-35-31-27-33(29(25-32)24-30(31)34)26-28-21-18-17-19-22-28;/h17-24,27H,2-16,25-26H2,1H3;1H
InChIKeyNAEGMMKSHDDFSW-UHFFFAOYSA-N
XLogP10.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.53
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one
CID 14749939
2-[(3-aminopropylamino)methyl]-1-benzyl-5-octadecoxypyridin-4-one;trihydrochloride
CID 19019391
1-benzyl-2-[3-(dimethylamino)propoxymethyl]-5-octadecoxypyridin-4-one
CID 14749988
3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
CID 14749997
1-benzyl-3,4-bis[(Z)-octadec-11-enoxy]pyrrole
CID 141368204
1-henicos-1-enoxy-2-methylbenzene
CID 156783878
1-heptadec-1-enoxy-2-methylbenzene
CID 156783905
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
2-non-1-enoxybenzenesulfonamide
CID 175911128
icos-1-enylperoxymethylbenzene
CID 173446690
3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
CID 54431654

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide?
The IUPAC name of 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide (CID 67819677) is 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide.
What is the SMILES notation for 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide?
The canonical SMILES for 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide is Br.CCCCCCCCCCCCCCCCC=COc1cn(Cc2ccccc2)c(CBr)cc1=O.
What is the InChIKey of 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide?
The InChIKey is NAEGMMKSHDDFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46BrNO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-35-31-27-33(29(25-32)24-30(31)34)26-28-21-18-17-19-22-28;/h17-24,27H,2-16,25-26H2,1H3;1H.
What are the key properties of 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide?
1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide has a molecular weight of 625.53 g/mol, XLogP of 10.13, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(bromomethyl)-5-octadec-1-enoxypyridin-4-one;hydrobromide is sourced from PubChem (CID 67819677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).