(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium

C27H47ClNO2+ — CID 51059970

IUPAC(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H47ClNO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24/h19-22,26H,5-18,23H2,1-4H3/q+1
InChIKeyDJOBNAWQUYFHJH-UHFFFAOYSA-N
MW453.13 g/mol
LogP7.94
Rot. Bonds18

About (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium

(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium (PubChem CID 51059970) has the molecular formula C27H47ClNO2+ and a molecular weight of 453.13 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
PubChem CID51059970
Molecular FormulaC27H47ClNO2+
Molecular Weight453.13 g/mol
Exact Mass452.33
IUPAC Name(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H47ClNO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24/h19-22,26H,5-18,23H2,1-4H3/q+1
InChIKeyDJOBNAWQUYFHJH-UHFFFAOYSA-N
XLogP7.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 57.94
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'}

Analyze (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium 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

(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate
CID 24988642
2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
methyl (2S)-3-(4-chlorophenyl)-2-(dibenzylamino)propanoate
CID 168289633
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356232
Bietamiverine Hydrochloride
CID 72063
Bietamiverine dihydrochloride
CID 197773
1-(Piperidin-1-yl)propan-2-yl (4-chlorophenyl)acetate
CID 646165
1-Piperidineacetic acid, alpha-(p-chlorobenzyl)-, methyl ester, hydrobromide
CID 201851
1-Piperazineacetic acid, alpha-(p-chlorophenyl)-4-methyl-, ethyl ester
CID 202139
1-Piperidineacetic acid, alpha-phenyl-, ethyl ester, hydrochloride
CID 211029
1(2H)-Pyridineacetic acid, 3,6-dihydro-alpha-phenyl-, 2-(2-diethylaminoethoxy)ethyl ester, dihydrochloride
CID 24844452
2-(4-Chlorophenyl)-2-(morpholin-4-yl)acetic acid
CID 6484114

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium?
The IUPAC name of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium (CID 51059970) is (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium.
What is the SMILES notation for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium?
The canonical SMILES for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium is CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium?
The InChIKey is DJOBNAWQUYFHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47ClNO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24/h19-22,26H,5-18,23H2,1-4H3/q+1.
What are the key properties of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium?
(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium has a molecular weight of 453.13 g/mol, XLogP of 7.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium is sourced from PubChem (CID 51059970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).