tridodecyl(1-phenylprop-2-enyl)azanium

C45H84N+ — CID 87960565

IUPACtridodecyl(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-46(45(8-4)44-39-34-33-35-40-44,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1
InChIKeyMYOGYAOKKHGTNU-UHFFFAOYSA-N
MW639.17 g/mol
LogP15.49
Rot. Bonds36

About tridodecyl(1-phenylprop-2-enyl)azanium

tridodecyl(1-phenylprop-2-enyl)azanium (PubChem CID 87960565) has the molecular formula C45H84N+ and a molecular weight of 639.17 g/mol. Its IUPAC name is tridodecyl(1-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Nametridodecyl(1-phenylprop-2-enyl)azanium
PubChem CID87960565
Molecular FormulaC45H84N+
Molecular Weight639.17 g/mol
Exact Mass638.66
IUPAC Nametridodecyl(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-46(45(8-4)44-39-34-33-35-40-44,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1
InChIKeyMYOGYAOKKHGTNU-UHFFFAOYSA-N
XLogP15.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tributyl(1-phenylprop-2-enyl)azanium chloride
CID 22044442
dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
CID 172751748
4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
CID 88730359
didodecyl-ethenyl-(1-phenyltridecyl)azanium
CID 87960569
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
2-ethenyltetradecylbenzene
CID 173452613
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
(2-dodec-1-en-3-yloxy-1-phenylethyl)benzene
CID 172735190
N-[(1S)-1-phenylprop-2-enyl]hexan-1-amine
CID 11830897

Frequently Asked Questions

What is the IUPAC name of tridodecyl(1-phenylprop-2-enyl)azanium?
The IUPAC name of tridodecyl(1-phenylprop-2-enyl)azanium (CID 87960565) is tridodecyl(1-phenylprop-2-enyl)azanium.
What is the SMILES notation for tridodecyl(1-phenylprop-2-enyl)azanium?
The canonical SMILES for tridodecyl(1-phenylprop-2-enyl)azanium is C=CC(c1ccccc1)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of tridodecyl(1-phenylprop-2-enyl)azanium?
The InChIKey is MYOGYAOKKHGTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N/c1-5-9-12-15-18-21-24-27-30-36-41-46(45(8-4)44-39-34-33-35-40-44,42-37-31-28-25-22-19-16-13-10-6-2)43-38-32-29-26-23-20-17-14-11-7-3/h8,33-35,39-40,45H,4-7,9-32,36-38,41-43H2,1-3H3/q+1.
What are the key properties of tridodecyl(1-phenylprop-2-enyl)azanium?
tridodecyl(1-phenylprop-2-enyl)azanium has a molecular weight of 639.17 g/mol, XLogP of 15.49, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl(1-phenylprop-2-enyl)azanium is sourced from PubChem (CID 87960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).