benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium

C31H54NO2+ — CID 20838771

IUPACbenzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
SMILESCCCCCCCCCCCCCC/C=C/C=C/[N+](Cc1ccccc1)(CC(C)O)CC(C)O
InChIInChI=1S/C31H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31/h17-25,29-30,33-34H,4-16,26-28H2,1-3H3/q+1/b18-17+,25-22+
InChIKeyFTNLBZXDMJXGIJ-PPDPLNFISA-N
MW472.78 g/mol
LogP7.93
Rot. Bonds21

About benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium

benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium (PubChem CID 20838771) has the molecular formula C31H54NO2+ and a molecular weight of 472.78 g/mol. Its IUPAC name is benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium.

Molecular Properties

Compound Namebenzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
PubChem CID20838771
Molecular FormulaC31H54NO2+
Molecular Weight472.78 g/mol
Exact Mass472.41
IUPAC Namebenzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
SMILESCCCCCCCCCCCCCC/C=C/C=C/[N+](Cc1ccccc1)(CC(C)O)CC(C)O
InChIInChI=1S/C31H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31/h17-25,29-30,33-34H,4-16,26-28H2,1-3H3/q+1/b18-17+,25-22+
InChIKeyFTNLBZXDMJXGIJ-PPDPLNFISA-N
XLogP7.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
CID 21118097
benzyl-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
CID 177430106
dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
CID 177456184
benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
CID 175606247
dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium
CID 173228667
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadeca-1,3-dienylbenzene
CID 54155436
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087

Frequently Asked Questions

What is the IUPAC name of benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium?
The IUPAC name of benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium (CID 20838771) is benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium.
What is the SMILES notation for benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium?
The canonical SMILES for benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium is CCCCCCCCCCCCCC/C=C/C=C/[N+](Cc1ccccc1)(CC(C)O)CC(C)O.
What is the InChIKey of benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium?
The InChIKey is FTNLBZXDMJXGIJ-PPDPLNFISA-N. The full InChI is InChI=1S/C31H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31/h17-25,29-30,33-34H,4-16,26-28H2,1-3H3/q+1/b18-17+,25-22+.
What are the key properties of benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium?
benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium has a molecular weight of 472.78 g/mol, XLogP of 7.93, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium is sourced from PubChem (CID 20838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).