tributyl(1-phenylprop-2-enyl)azanium chloride

C21H36ClN — CID 22044442

IUPACtributyl(1-phenylprop-2-enyl)azanium chloride
SMILESC=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C21H36N.ClH/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyZFOOQSVCFFUYMS-UHFFFAOYSA-M
MW337.98 g/mol
LogP3.13
Rot. Bonds12

About tributyl(1-phenylprop-2-enyl)azanium chloride

tributyl(1-phenylprop-2-enyl)azanium chloride (PubChem CID 22044442) has the molecular formula C21H36ClN and a molecular weight of 337.98 g/mol. Its IUPAC name is tributyl(1-phenylprop-2-enyl)azanium chloride.

Molecular Properties

Compound Nametributyl(1-phenylprop-2-enyl)azanium chloride
PubChem CID22044442
Molecular FormulaC21H36ClN
Molecular Weight337.98 g/mol
Exact Mass337.25
IUPAC Nametributyl(1-phenylprop-2-enyl)azanium chloride
SMILESC=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C21H36N.ClH/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyZFOOQSVCFFUYMS-UHFFFAOYSA-M
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.98
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
CID 172751748
4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
CID 88730359
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
dimethyl-(1-phenylprop-2-enyl)-propan-2-ylazanium chloride
CID 139432999
dibutyl-(1,2-diphenylethyl)-ethenylazanium chloride
CID 88731072
didodecyl-ethenyl-(1-phenyltridecyl)azanium
CID 87960569
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
tributyl(1-phenylprop-2-enyl)-λ4-sulfane
CID 69194174
tributyl(1-phenylprop-2-enyl)stannane
CID 11452525
2-ethenyltetradecylbenzene
CID 173452613

Frequently Asked Questions

What is the IUPAC name of tributyl(1-phenylprop-2-enyl)azanium chloride?
The IUPAC name of tributyl(1-phenylprop-2-enyl)azanium chloride (CID 22044442) is tributyl(1-phenylprop-2-enyl)azanium chloride.
What is the SMILES notation for tributyl(1-phenylprop-2-enyl)azanium chloride?
The canonical SMILES for tributyl(1-phenylprop-2-enyl)azanium chloride is C=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Cl-].
What is the InChIKey of tributyl(1-phenylprop-2-enyl)azanium chloride?
The InChIKey is ZFOOQSVCFFUYMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36N.ClH/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl(1-phenylprop-2-enyl)azanium chloride?
tributyl(1-phenylprop-2-enyl)azanium chloride has a molecular weight of 337.98 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(1-phenylprop-2-enyl)azanium chloride is sourced from PubChem (CID 22044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).