5-octadecoxy-4-octadecylquinoline

C45H79NO — CID 70411958

IUPAC5-octadecoxy-4-octadecylquinoline
SMILESCCCCCCCCCCCCCCCCCCOc1cccc2nccc(CCCCCCCCCCCCCCCCCC)c12
InChIInChI=1S/C45H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40-46-43-37-35-38-44(45(42)43)47-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37-40H,3-34,36,41H2,1-2H3
InChIKeyIEDCLNYPPPVMBH-UHFFFAOYSA-N
MW650.13 g/mol
LogP15.68
Rot. Bonds35

About 5-octadecoxy-4-octadecylquinoline

5-octadecoxy-4-octadecylquinoline (PubChem CID 70411958) has the molecular formula C45H79NO and a molecular weight of 650.13 g/mol. Its IUPAC name is 5-octadecoxy-4-octadecylquinoline.

Molecular Properties

Compound Name5-octadecoxy-4-octadecylquinoline
PubChem CID70411958
Molecular FormulaC45H79NO
Molecular Weight650.13 g/mol
Exact Mass649.62
IUPAC Name5-octadecoxy-4-octadecylquinoline
SMILESCCCCCCCCCCCCCCCCCCOc1cccc2nccc(CCCCCCCCCCCCCCCCCC)c12
InChIInChI=1S/C45H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40-46-43-37-35-38-44(45(42)43)47-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37-40H,3-34,36,41H2,1-2H3
InChIKeyIEDCLNYPPPVMBH-UHFFFAOYSA-N
XLogP15.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
1-butyl-2-nonoxybenzene
CID 118255282
2-(2-dodecylphenoxy)ethanol
CID 14475097
1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171

Frequently Asked Questions

What is the IUPAC name of 5-octadecoxy-4-octadecylquinoline?
The IUPAC name of 5-octadecoxy-4-octadecylquinoline (CID 70411958) is 5-octadecoxy-4-octadecylquinoline.
What is the SMILES notation for 5-octadecoxy-4-octadecylquinoline?
The canonical SMILES for 5-octadecoxy-4-octadecylquinoline is CCCCCCCCCCCCCCCCCCOc1cccc2nccc(CCCCCCCCCCCCCCCCCC)c12.
What is the InChIKey of 5-octadecoxy-4-octadecylquinoline?
The InChIKey is IEDCLNYPPPVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40-46-43-37-35-38-44(45(42)43)47-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37-40H,3-34,36,41H2,1-2H3.
What are the key properties of 5-octadecoxy-4-octadecylquinoline?
5-octadecoxy-4-octadecylquinoline has a molecular weight of 650.13 g/mol, XLogP of 15.68, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecoxy-4-octadecylquinoline is sourced from PubChem (CID 70411958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).