4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium

C26H26N2O2+2 — CID 58571823

IUPAC4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium
SMILESc1ccc(-c2cc[n+](OCCCCO[n+]3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-3-9-23(10-4-1)25-13-17-27(18-14-25)29-21-7-8-22-30-28-19-15-26(16-20-28)24-11-5-2-6-12-24/h1-6,9-20H,7-8,21-22H2/q+2
InChIKeyCYPRBQJWGUKZPJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.93
Rot. Bonds9

About 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium

4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium (PubChem CID 58571823) has the molecular formula C26H26N2O2+2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium
PubChem CID58571823
Molecular FormulaC26H26N2O2+2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium
SMILESc1ccc(-c2cc[n+](OCCCCO[n+]3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-3-9-23(10-4-1)25-13-17-27(18-14-25)29-21-7-8-22-30-28-19-15-26(16-20-28)24-11-5-2-6-12-24/h1-6,9-20H,7-8,21-22H2/q+2
InChIKeyCYPRBQJWGUKZPJ-UHFFFAOYSA-N
XLogP3.93
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.93
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'}

Analyze 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]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

9-[2-(4-phenylpyridin-1-ium-1-yl)oxyethyl]carbazole
CID 59705457
1-(3-phenylpropoxy)pyridin-1-ium
CID 58571742
2-(4-phenylpyridin-1-ium-1-yl)oxyethyl 2-methylprop-2-enoate
CID 59705426
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-butyl-4-phenylpyridin-1-ium
CID 14317875
2-butoxyisoquinolin-2-ium
CID 139739661
benzene;tris(1,1'-biphenyl)
CID 162155747
3-hexoxybenzo[f]isoquinolin-3-ium
CID 58571678
1,1'-biphenyl;mercury
CID 67099988
1,1'-biphenyl;hydrofluoride
CID 67516975
bis(1,1'-biphenyl);sulfane
CID 22247507
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium?
The IUPAC name of 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium (CID 58571823) is 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium.
What is the SMILES notation for 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium?
The canonical SMILES for 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium is c1ccc(-c2cc[n+](OCCCCO[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium?
The InChIKey is CYPRBQJWGUKZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-9-23(10-4-1)25-13-17-27(18-14-25)29-21-7-8-22-30-28-19-15-26(16-20-28)24-11-5-2-6-12-24/h1-6,9-20H,7-8,21-22H2/q+2.
What are the key properties of 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium?
4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium has a molecular weight of 398.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-(4-phenylpyridin-1-ium-1-yl)oxybutoxy]pyridin-1-ium is sourced from PubChem (CID 58571823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).