methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium

C46H86N+ — CID 70003563

IUPACmethyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-47(3,45-39-42-46-40-35-34-36-41-46)44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-45H2,1-3H3/q+1
InChIKeySWCJGWRGPSWSGR-UHFFFAOYSA-N
MW653.20 g/mol
LogP15.67
Rot. Bonds37

About methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium

methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium (PubChem CID 70003563) has the molecular formula C46H86N+ and a molecular weight of 653.20 g/mol. Its IUPAC name is methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Namemethyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
PubChem CID70003563
Molecular FormulaC46H86N+
Molecular Weight653.20 g/mol
Exact Mass652.68
IUPAC Namemethyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-47(3,45-39-42-46-40-35-34-36-41-46)44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-45H2,1-3H3/q+1
InChIKeySWCJGWRGPSWSGR-UHFFFAOYSA-N
XLogP15.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.20
LogP ≤ 515.67
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

[(E)-octadec-1-enyl]benzene
CID 22722345
trimethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 6434151
octadeca-1,3-dienylbenzene
CID 54155436
2-hydroxyethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 57155174
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octyl-diphenyl-(2-phenylethenyl)azanium
CID 87513778
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
CID 174758443
2-[dimethyl-[(E)-3-phenylprop-2-enyl]azaniumyl]ethyl hexadecyl phosphate
CID 71817656
[(2S)-2-[(S)-hydroxy(phenyl)methyl]dodecyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 98566153
benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122182027
didecyl-methyl-(2-oxoethyl)azanium
CID 23124070
3-nonoxyprop-1-enylbenzene
CID 91487084

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium?
The IUPAC name of methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium (CID 70003563) is methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium.
What is the SMILES notation for methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium?
The canonical SMILES for methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium?
The InChIKey is SWCJGWRGPSWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-47(3,45-39-42-46-40-35-34-36-41-46)44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-45H2,1-3H3/q+1.
What are the key properties of methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium?
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium has a molecular weight of 653.20 g/mol, XLogP of 15.67, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium is sourced from PubChem (CID 70003563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).