4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium

C40H42N2O2+2 — CID 10079214

IUPAC4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
SMILESc1ccc(Oc2cc[n+](CCCCCCCCCC[n+]3ccc(Oc4ccccc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C40H42N2O2/c1(3-5-17-29-41-31-27-39(35-23-13-15-25-37(35)41)43-33-19-9-7-10-20-33)2-4-6-18-30-42-32-28-40(36-24-14-16-26-38(36)42)44-34-21-11-8-12-22-34/h7-16,19-28,31-32H,1-6,17-18,29-30H2/q+2
InChIKeyJOFKOWQYAVSIQM-UHFFFAOYSA-N
MW582.79 g/mol
LogP9.97
Rot. Bonds15

About 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium

4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium (PubChem CID 10079214) has the molecular formula C40H42N2O2+2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium.

Molecular Properties

Compound Name4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
PubChem CID10079214
Molecular FormulaC40H42N2O2+2
Molecular Weight582.79 g/mol
Exact Mass582.32
IUPAC Name4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
SMILESc1ccc(Oc2cc[n+](CCCCCCCCCC[n+]3ccc(Oc4ccccc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C40H42N2O2/c1(3-5-17-29-41-31-27-39(35-23-13-15-25-37(35)41)43-33-19-9-7-10-20-33)2-4-6-18-30-42-32-28-40(36-24-14-16-26-38(36)42)44-34-21-11-8-12-22-34/h7-16,19-28,31-32H,1-6,17-18,29-30H2/q+2
InChIKeyJOFKOWQYAVSIQM-UHFFFAOYSA-N
XLogP9.97
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium?
The IUPAC name of 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium (CID 10079214) is 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium.
What is the SMILES notation for 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium?
The canonical SMILES for 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium is c1ccc(Oc2cc[n+](CCCCCCCCCC[n+]3ccc(Oc4ccccc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium?
The InChIKey is JOFKOWQYAVSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1(3-5-17-29-41-31-27-39(35-23-13-15-25-37(35)41)43-33-19-9-7-10-20-33)2-4-6-18-30-42-32-28-40(36-24-14-16-26-38(36)42)44-34-21-11-8-12-22-34/h7-16,19-28,31-32H,1-6,17-18,29-30H2/q+2.
What are the key properties of 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium?
4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium has a molecular weight of 582.79 g/mol, XLogP of 9.97, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium is sourced from PubChem (CID 10079214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).