1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium

C22H26N2O2+2 — CID 157422962

IUPAC1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
SMILESc1cc[n+](CCCOc2ccc(OCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C22H26N2O2/c1-3-13-23(14-4-1)17-7-19-25-21-9-11-22(12-10-21)26-20-8-18-24-15-5-2-6-16-24/h1-6,9-16H,7-8,17-20H2/q+2
InChIKeyLHEWKPSKQONIQI-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.20
Rot. Bonds10

About 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium

1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium (PubChem CID 157422962) has the molecular formula C22H26N2O2+2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
PubChem CID157422962
Molecular FormulaC22H26N2O2+2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
SMILESc1cc[n+](CCCOc2ccc(OCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C22H26N2O2/c1-3-13-23(14-4-1)17-7-19-25-21-9-11-22(12-10-21)26-20-8-18-24-15-5-2-6-16-24/h1-6,9-16H,7-8,17-20H2/q+2
InChIKeyLHEWKPSKQONIQI-UHFFFAOYSA-N
XLogP3.20
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.20
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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Related Compounds

1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
CID 167713524
N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide
CID 71462191
1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
CID 102400331
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene
CID 158246996
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
1-[3-(4-acetamidophenoxy)propyl]pyridin-1-ium-4-carboxylate
CID 4578808
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
CID 45047883
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium?
The IUPAC name of 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium (CID 157422962) is 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium.
What is the SMILES notation for 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium?
The canonical SMILES for 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium is c1cc[n+](CCCOc2ccc(OCCC[n+]3ccccc3)cc2)cc1.
What is the InChIKey of 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium?
The InChIKey is LHEWKPSKQONIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-13-23(14-4-1)17-7-19-25-21-9-11-22(12-10-21)26-20-8-18-24-15-5-2-6-16-24/h1-6,9-16H,7-8,17-20H2/q+2.
What are the key properties of 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium?
1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium has a molecular weight of 350.46 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium is sourced from PubChem (CID 157422962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).