2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium

C27H28N2O+2 — CID 23386961

IUPAC2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium
SMILESc1ccc(-c2cccc[n+]2CCCOCC[n+]2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O/c1-3-12-24(13-4-1)26-16-7-9-18-28(26)20-11-22-30-23-21-29-19-10-8-17-27(29)25-14-5-2-6-15-25/h1-10,12-19H,11,20-23H2/q+2
InChIKeyNUGGOCYLEOFEES-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.70
Rot. Bonds9

About 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium

2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium (PubChem CID 23386961) has the molecular formula C27H28N2O+2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium.

Molecular Properties

Compound Name2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium
PubChem CID23386961
Molecular FormulaC27H28N2O+2
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium
SMILESc1ccc(-c2cccc[n+]2CCCOCC[n+]2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O/c1-3-12-24(13-4-1)26-16-7-9-18-28(26)20-11-22-30-23-21-29-19-10-8-17-27(29)25-14-5-2-6-15-25/h1-10,12-19H,11,20-23H2/q+2
InChIKeyNUGGOCYLEOFEES-UHFFFAOYSA-N
XLogP4.70
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.70
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'}

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Related Compounds

2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
CID 24742087
2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
CID 157422962
1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
CID 70005221
N,N-dimethyl-2-[2-(4-phenylpyridin-1-ium-1-yl)ethoxy]ethanamine
CID 23387081
1-butyl-2-methylpyridin-1-ium
CID 13240378
manganese(3+);5,10,15,20-tetrakis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135453182
1-butyl-2-chloropyridin-1-ium
CID 139697433
2-bromo-1-butylpyridin-1-ium
CID 139697459
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium?
The IUPAC name of 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium (CID 23386961) is 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium.
What is the SMILES notation for 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium?
The canonical SMILES for 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium is c1ccc(-c2cccc[n+]2CCCOCC[n+]2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium?
The InChIKey is NUGGOCYLEOFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-12-24(13-4-1)26-16-7-9-18-28(26)20-11-22-30-23-21-29-19-10-8-17-27(29)25-14-5-2-6-15-25/h1-10,12-19H,11,20-23H2/q+2.
What are the key properties of 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium?
2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium has a molecular weight of 396.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium is sourced from PubChem (CID 23386961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).