[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium

C29H42F3N2O+ — CID 173223124

IUPAC[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C[NH+](CC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H41F3N2O/c1-3-5-6-7-8-9-10-11-12-13-22-33-28(35)25-16-14-24(15-17-25)23-34(4-2)27-20-18-26(19-21-27)29(30,31)32/h14-21H,3-13,22-23H2,1-2H3,(H,33,35)/p+1
InChIKeyMSKXFOGUFOOSBL-UHFFFAOYSA-O
MW491.66 g/mol
LogP7.09
Rot. Bonds16

About [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium

[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium (PubChem CID 173223124) has the molecular formula C29H42F3N2O+ and a molecular weight of 491.66 g/mol. Its IUPAC name is [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
PubChem CID173223124
Molecular FormulaC29H42F3N2O+
Molecular Weight491.66 g/mol
Exact Mass491.32
IUPAC Name[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C[NH+](CC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H41F3N2O/c1-3-5-6-7-8-9-10-11-12-13-22-33-28(35)25-16-14-24(15-17-25)23-34(4-2)27-20-18-26(19-21-27)29(30,31)32/h14-21H,3-13,22-23H2,1-2H3,(H,33,35)/p+1
InChIKeyMSKXFOGUFOOSBL-UHFFFAOYSA-O
XLogP7.09
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
CID 131885807
CID 131885807
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
N-pentyl-4-propylbenzamide
CID 70894308
N-[2-(butylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112990650
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 91726390
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452

Frequently Asked Questions

What is the IUPAC name of [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium (CID 173223124) is [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium is CCCCCCCCCCCCNC(=O)c1ccc(C[NH+](CC)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium?
The InChIKey is MSKXFOGUFOOSBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H41F3N2O/c1-3-5-6-7-8-9-10-11-12-13-22-33-28(35)25-16-14-24(15-17-25)23-34(4-2)27-20-18-26(19-21-27)29(30,31)32/h14-21H,3-13,22-23H2,1-2H3,(H,33,35)/p+1.
What are the key properties of [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium?
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium has a molecular weight of 491.66 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 173223124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).