1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium

C42H58N2O+2 — CID 172799994

IUPAC1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
SMILESCCCCCCCCCC[n+]1cccc(-c2ccc(Oc3ccc(-c4ccc[n+](CCCCCCCCCC)c4)cc3)cc2)c1
InChIInChI=1S/C42H58N2O/c1-3-5-7-9-11-13-15-17-31-43-33-19-21-39(35-43)37-23-27-41(28-24-37)45-42-29-25-38(26-30-42)40-22-20-34-44(36-40)32-18-16-14-12-10-8-6-4-2/h19-30,33-36H,3-18,31-32H2,1-2H3/q+2
InChIKeyJZGFZVKOSXMLDS-UHFFFAOYSA-N
MW606.94 g/mol
LogP11.67
Rot. Bonds22

About 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium

1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium (PubChem CID 172799994) has the molecular formula C42H58N2O+2 and a molecular weight of 606.94 g/mol. Its IUPAC name is 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
PubChem CID172799994
Molecular FormulaC42H58N2O+2
Molecular Weight606.94 g/mol
Exact Mass606.45
IUPAC Name1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
SMILESCCCCCCCCCC[n+]1cccc(-c2ccc(Oc3ccc(-c4ccc[n+](CCCCCCCCCC)c4)cc3)cc2)c1
InChIInChI=1S/C42H58N2O/c1-3-5-7-9-11-13-15-17-31-43-33-19-21-39(35-43)37-23-27-41(28-24-37)45-42-29-25-38(26-30-42)40-22-20-34-44(36-40)32-18-16-14-12-10-8-6-4-2/h19-30,33-36H,3-18,31-32H2,1-2H3/q+2
InChIKeyJZGFZVKOSXMLDS-UHFFFAOYSA-N
XLogP11.67
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 153440346
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium?
The IUPAC name of 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium (CID 172799994) is 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium.
What is the SMILES notation for 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium?
The canonical SMILES for 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium is CCCCCCCCCC[n+]1cccc(-c2ccc(Oc3ccc(-c4ccc[n+](CCCCCCCCCC)c4)cc3)cc2)c1.
What is the InChIKey of 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium?
The InChIKey is JZGFZVKOSXMLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N2O/c1-3-5-7-9-11-13-15-17-31-43-33-19-21-39(35-43)37-23-27-41(28-24-37)45-42-29-25-38(26-30-42)40-22-20-34-44(36-40)32-18-16-14-12-10-8-6-4-2/h19-30,33-36H,3-18,31-32H2,1-2H3/q+2.
What are the key properties of 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium?
1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium has a molecular weight of 606.94 g/mol, XLogP of 11.67, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium is sourced from PubChem (CID 172799994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).