5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline

C30H49BrN2O2 — CID 151384838

IUPAC5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
SMILESCCCCCCCCCCOc1cc2nc(C)c(C)nc2c(Br)c1OCCCCCCCCCC
InChIInChI=1S/C30H49BrN2O2/c1-5-7-9-11-13-15-17-19-21-34-27-23-26-29(33-25(4)24(3)32-26)28(31)30(27)35-22-20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3
InChIKeyOTEMQOQKIUKUJB-UHFFFAOYSA-N
MW549.64 g/mol
LogP10.05
Rot. Bonds20

About 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline

5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline (PubChem CID 151384838) has the molecular formula C30H49BrN2O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline.

Molecular Properties

Compound Name5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
PubChem CID151384838
Molecular FormulaC30H49BrN2O2
Molecular Weight549.64 g/mol
Exact Mass548.30
IUPAC Name5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
SMILESCCCCCCCCCCOc1cc2nc(C)c(C)nc2c(Br)c1OCCCCCCCCCC
InChIInChI=1S/C30H49BrN2O2/c1-5-7-9-11-13-15-17-19-21-34-27-23-26-29(33-25(4)24(3)32-26)28(31)30(27)35-22-20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3
InChIKeyOTEMQOQKIUKUJB-UHFFFAOYSA-N
XLogP10.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
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
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,5-dibromo-2-hexoxy-6-methylnaphthalene
CID 70799714
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline?
The IUPAC name of 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline (CID 151384838) is 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline.
What is the SMILES notation for 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline?
The canonical SMILES for 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline is CCCCCCCCCCOc1cc2nc(C)c(C)nc2c(Br)c1OCCCCCCCCCC.
What is the InChIKey of 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline?
The InChIKey is OTEMQOQKIUKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49BrN2O2/c1-5-7-9-11-13-15-17-19-21-34-27-23-26-29(33-25(4)24(3)32-26)28(31)30(27)35-22-20-18-16-14-12-10-8-6-2/h23H,5-22H2,1-4H3.
What are the key properties of 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline?
5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline has a molecular weight of 549.64 g/mol, XLogP of 10.05, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline is sourced from PubChem (CID 151384838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).