4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole

C24H37BrN2O2S — CID 123143923

IUPAC4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
SMILESC=C(CCCCCCC)Oc1c(OCCCCCCCC)c(Br)c2nsnc2c1C
InChIInChI=1S/C24H37BrN2O2S/c1-5-7-9-11-13-15-17-28-24-20(25)22-21(26-30-27-22)19(4)23(24)29-18(3)16-14-12-10-8-6-2/h3,5-17H2,1-2,4H3
InChIKeyMOTPYJFXJKIXOA-UHFFFAOYSA-N
MW497.54 g/mol
LogP8.75
Rot. Bonds16

About 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole

4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole (PubChem CID 123143923) has the molecular formula C24H37BrN2O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
PubChem CID123143923
Molecular FormulaC24H37BrN2O2S
Molecular Weight497.54 g/mol
Exact Mass496.18
IUPAC Name4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
SMILESC=C(CCCCCCC)Oc1c(OCCCCCCCC)c(Br)c2nsnc2c1C
InChIInChI=1S/C24H37BrN2O2S/c1-5-7-9-11-13-15-17-28-24-20(25)22-21(26-30-27-22)19(4)23(24)29-18(3)16-14-12-10-8-6-2/h3,5-17H2,1-2,4H3
InChIKeyMOTPYJFXJKIXOA-UHFFFAOYSA-N
XLogP8.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
CID 102475929
10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
CID 102490561
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
1-oct-1-en-2-yloxydodecane
CID 58247133
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
CID 151384838
2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium
CID 150757877
7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
CID 90084924

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole (CID 123143923) is 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole is C=C(CCCCCCC)Oc1c(OCCCCCCCC)c(Br)c2nsnc2c1C.
What is the InChIKey of 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole?
The InChIKey is MOTPYJFXJKIXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O2S/c1-5-7-9-11-13-15-17-28-24-20(25)22-21(26-30-27-22)19(4)23(24)29-18(3)16-14-12-10-8-6-2/h3,5-17H2,1-2,4H3.
What are the key properties of 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole?
4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole has a molecular weight of 497.54 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 123143923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).