5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

C23H34NO2+ — CID 59582366

IUPAC5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCOC(c1ccc(C)cc1)c1ccc(OCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H34NO2/c1-19-9-11-20(12-10-19)23(25-5)21-13-15-22(16-14-21)26-18-8-6-7-17-24(2,3)4/h9-16,23H,6-8,17-18H2,1-5H3/q+1
InChIKeyWZWBXJNDEJGNHB-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.99
Rot. Bonds10

About 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (PubChem CID 59582366) has the molecular formula C23H34NO2+ and a molecular weight of 356.53 g/mol. Its IUPAC name is 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
PubChem CID59582366
Molecular FormulaC23H34NO2+
Molecular Weight356.53 g/mol
Exact Mass356.26
IUPAC Name5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCOC(c1ccc(C)cc1)c1ccc(OCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H34NO2/c1-19-9-11-20(12-10-19)23(25-5)21-13-15-22(16-14-21)26-18-8-6-7-17-24(2,3)4/h9-16,23H,6-8,17-18H2,1-5H3/q+1
InChIKeyWZWBXJNDEJGNHB-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.99
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_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 11498304
5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582322
5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582362
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
trimethyl-[2-[(S)-(4-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 786818
11-(4-ethenylphenoxy)undecyl-trimethylazanium
CID 169121754
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734

Frequently Asked Questions

What is the IUPAC name of 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The IUPAC name of 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (CID 59582366) is 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.
What is the SMILES notation for 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The canonical SMILES for 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is COC(c1ccc(C)cc1)c1ccc(OCCCCC[N+](C)(C)C)cc1.
What is the InChIKey of 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The InChIKey is WZWBXJNDEJGNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO2/c1-19-9-11-20(12-10-19)23(25-5)21-13-15-22(16-14-21)26-18-8-6-7-17-24(2,3)4/h9-16,23H,6-8,17-18H2,1-5H3/q+1.
What are the key properties of 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium has a molecular weight of 356.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is sourced from PubChem (CID 59582366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).