(2-ethenylphenyl)methyl-trihexylazanium

C27H48N+ — CID 19774000

IUPAC(2-ethenylphenyl)methyl-trihexylazanium
SMILESC=Cc1ccccc1C[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H48N/c1-5-9-12-17-22-28(23-18-13-10-6-2,24-19-14-11-7-3)25-27-21-16-15-20-26(27)8-4/h8,15-16,20-21H,4-7,9-14,17-19,22-25H2,1-3H3/q+1
InChIKeyIGGZMDGPHOSTJY-UHFFFAOYSA-N
MW386.69 g/mol
LogP8.39
Rot. Bonds18

About (2-ethenylphenyl)methyl-trihexylazanium

(2-ethenylphenyl)methyl-trihexylazanium (PubChem CID 19774000) has the molecular formula C27H48N+ and a molecular weight of 386.69 g/mol. Its IUPAC name is (2-ethenylphenyl)methyl-trihexylazanium.

Molecular Properties

Compound Name(2-ethenylphenyl)methyl-trihexylazanium
PubChem CID19774000
Molecular FormulaC27H48N+
Molecular Weight386.69 g/mol
Exact Mass386.38
IUPAC Name(2-ethenylphenyl)methyl-trihexylazanium
SMILESC=Cc1ccccc1C[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H48N/c1-5-9-12-17-22-28(23-18-13-10-6-2,24-19-14-11-7-3)25-27-21-16-15-20-26(27)8-4/h8,15-16,20-21H,4-7,9-14,17-19,22-25H2,1-3H3/q+1
InChIKeyIGGZMDGPHOSTJY-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
CID 18541931
1-ethenyl-2-pentylbenzene
CID 22171756
1-(dodecylsulfanylmethyl)-2-ethenylbenzene
CID 70484511
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787
benzyl-tri(tetradecyl)azanium
CID 90292155
1-ethenyl-2-methylbenzene;heptane
CID 173354339
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
benzyl-heptadecyl-dipropylazanium
CID 160895154
1-ethenyl-2-[5-(2-ethenylphenyl)pentyl]benzene
CID 22572053
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340

Frequently Asked Questions

What is the IUPAC name of (2-ethenylphenyl)methyl-trihexylazanium?
The IUPAC name of (2-ethenylphenyl)methyl-trihexylazanium (CID 19774000) is (2-ethenylphenyl)methyl-trihexylazanium.
What is the SMILES notation for (2-ethenylphenyl)methyl-trihexylazanium?
The canonical SMILES for (2-ethenylphenyl)methyl-trihexylazanium is C=Cc1ccccc1C[N+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of (2-ethenylphenyl)methyl-trihexylazanium?
The InChIKey is IGGZMDGPHOSTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N/c1-5-9-12-17-22-28(23-18-13-10-6-2,24-19-14-11-7-3)25-27-21-16-15-20-26(27)8-4/h8,15-16,20-21H,4-7,9-14,17-19,22-25H2,1-3H3/q+1.
What are the key properties of (2-ethenylphenyl)methyl-trihexylazanium?
(2-ethenylphenyl)methyl-trihexylazanium has a molecular weight of 386.69 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenylphenyl)methyl-trihexylazanium is sourced from PubChem (CID 19774000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).