1-(12-phenoxydodecyl)pyridin-1-ium

C23H34NO+ — CID 102367182

IUPAC1-(12-phenoxydodecyl)pyridin-1-ium
SMILESc1ccc(OCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C23H34NO/c1(3-5-7-13-19-24-20-14-10-15-21-24)2-4-6-8-16-22-25-23-17-11-9-12-18-23/h9-12,14-15,17-18,20-21H,1-8,13,16,19,22H2/q+1
InChIKeyYRPFVOBZRKRVFI-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.95
Rot. Bonds14

About 1-(12-phenoxydodecyl)pyridin-1-ium

1-(12-phenoxydodecyl)pyridin-1-ium (PubChem CID 102367182) has the molecular formula C23H34NO+ and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-(12-phenoxydodecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(12-phenoxydodecyl)pyridin-1-ium
PubChem CID102367182
Molecular FormulaC23H34NO+
Molecular Weight340.53 g/mol
Exact Mass340.26
IUPAC Name1-(12-phenoxydodecyl)pyridin-1-ium
SMILESc1ccc(OCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C23H34NO/c1(3-5-7-13-19-24-20-14-10-15-21-24)2-4-6-8-16-22-25-23-17-11-9-12-18-23/h9-12,14-15,17-18,20-21H,1-8,13,16,19,22H2/q+1
InChIKeyYRPFVOBZRKRVFI-UHFFFAOYSA-N
XLogP5.95
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.95
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

1-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
CID 157422962
4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
CID 167713524
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide
CID 71462191
7-phenoxyheptan-1-ol
CID 15856264
pentoxybenzene;undecane
CID 174778179
3-(2-phenoxyethyl)-1,3-thiazol-3-ium
CID 140985644
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
CID 102400329
1-[6-(3,6,7,10,11-pentabutoxytriphenylen-2-yl)oxyhexyl]pyridin-1-ium
CID 102400331
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384

Frequently Asked Questions

What is the IUPAC name of 1-(12-phenoxydodecyl)pyridin-1-ium?
The IUPAC name of 1-(12-phenoxydodecyl)pyridin-1-ium (CID 102367182) is 1-(12-phenoxydodecyl)pyridin-1-ium.
What is the SMILES notation for 1-(12-phenoxydodecyl)pyridin-1-ium?
The canonical SMILES for 1-(12-phenoxydodecyl)pyridin-1-ium is c1ccc(OCCCCCCCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-(12-phenoxydodecyl)pyridin-1-ium?
The InChIKey is YRPFVOBZRKRVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO/c1(3-5-7-13-19-24-20-14-10-15-21-24)2-4-6-8-16-22-25-23-17-11-9-12-18-23/h9-12,14-15,17-18,20-21H,1-8,13,16,19,22H2/q+1.
What are the key properties of 1-(12-phenoxydodecyl)pyridin-1-ium?
1-(12-phenoxydodecyl)pyridin-1-ium has a molecular weight of 340.53 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-phenoxydodecyl)pyridin-1-ium is sourced from PubChem (CID 102367182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).