dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium

C24H42N+ — CID 174758443

IUPACdodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
SMILESC=CC[N+](C)(CCCCCCCCCCCC)CCc1ccccc1
InChIInChI=1S/C24H42N/c1-4-6-7-8-9-10-11-12-13-17-22-25(3,21-5-2)23-20-24-18-15-14-16-19-24/h5,14-16,18-19H,2,4,6-13,17,20-23H2,1,3H3/q+1
InChIKeyXFDUKLNUDDVHKI-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.78
Rot. Bonds16

About dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium

dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium (PubChem CID 174758443) has the molecular formula C24H42N+ and a molecular weight of 344.61 g/mol. Its IUPAC name is dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium.

Molecular Properties

Compound Namedodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
PubChem CID174758443
Molecular FormulaC24H42N+
Molecular Weight344.61 g/mol
Exact Mass344.33
IUPAC Namedodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
SMILESC=CC[N+](C)(CCCCCCCCCCCC)CCc1ccccc1
InChIInChI=1S/C24H42N/c1-4-6-7-8-9-10-11-12-13-17-22-25(3,21-5-2)23-20-24-18-15-14-16-19-24/h5,14-16,18-19H,2,4,6-13,17,20-23H2,1,3H3/q+1
InChIKeyXFDUKLNUDDVHKI-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.78
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

hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
benzyl-methyl-octadecyl-propylazanium
CID 158066807
dodecylbenzene;sulfane
CID 20560423
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium
CID 118721052
ethenylsilane;heptylbenzene
CID 174982410
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
(2-dodecylphenyl)methyl-methyl-bis(prop-2-enyl)azanium chloride
CID 88634664

Frequently Asked Questions

What is the IUPAC name of dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium?
The IUPAC name of dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium (CID 174758443) is dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium.
What is the SMILES notation for dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium?
The canonical SMILES for dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium is C=CC[N+](C)(CCCCCCCCCCCC)CCc1ccccc1.
What is the InChIKey of dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium?
The InChIKey is XFDUKLNUDDVHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N/c1-4-6-7-8-9-10-11-12-13-17-22-25(3,21-5-2)23-20-24-18-15-14-16-19-24/h5,14-16,18-19H,2,4,6-13,17,20-23H2,1,3H3/q+1.
What are the key properties of dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium?
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium has a molecular weight of 344.61 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium is sourced from PubChem (CID 174758443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).