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

C22H31ClNO+ — CID 11498304

IUPAC5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(Cl)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H31ClNO/c1-18-8-10-19(11-9-18)22(23)20-12-14-21(15-13-20)25-17-7-5-6-16-24(2,3)4/h8-15,22H,5-7,16-17H2,1-4H3/q+1
InChIKeyDXENKSBIVRDZPD-UHFFFAOYSA-N
MW360.95 g/mol
LogP5.58
Rot. Bonds9

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

5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (PubChem CID 11498304) has the molecular formula C22H31ClNO+ and a molecular weight of 360.95 g/mol. Its IUPAC name is 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
PubChem CID11498304
Molecular FormulaC22H31ClNO+
Molecular Weight360.95 g/mol
Exact Mass360.21
IUPAC Name5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(Cl)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C22H31ClNO/c1-18-8-10-19(11-9-18)22(23)20-12-14-21(15-13-20)25-17-7-5-6-16-24(2,3)4/h8-15,22H,5-7,16-17H2,1-4H3/q+1
InChIKeyDXENKSBIVRDZPD-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.95
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582366
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
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
11-(4-ethenylphenoxy)undecyl-trimethylazanium
CID 169121754
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704

Frequently Asked Questions

What is the IUPAC name of 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The IUPAC name of 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (CID 11498304) is 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.
What is the SMILES notation for 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The canonical SMILES for 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is Cc1ccc(C(Cl)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The InChIKey is DXENKSBIVRDZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClNO/c1-18-8-10-19(11-9-18)22(23)20-12-14-21(15-13-20)25-17-7-5-6-16-24(2,3)4/h8-15,22H,5-7,16-17H2,1-4H3/q+1.
What are the key properties of 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium has a molecular weight of 360.95 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is sourced from PubChem (CID 11498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).