henicosan-3-yl(triphenyl)azanium

C39H58N+ — CID 69390174

IUPAChenicosan-3-yl(triphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)[N+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H58N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-36(4-2)40(37-30-23-19-24-31-37,38-32-25-20-26-33-38)39-34-27-21-28-35-39/h19-21,23-28,30-36H,3-18,22,29H2,1-2H3/q+1
InChIKeyVXNDZZIDDFTEDP-UHFFFAOYSA-N
MW540.90 g/mol
LogP13.09
Rot. Bonds22

About henicosan-3-yl(triphenyl)azanium

henicosan-3-yl(triphenyl)azanium (PubChem CID 69390174) has the molecular formula C39H58N+ and a molecular weight of 540.90 g/mol. Its IUPAC name is henicosan-3-yl(triphenyl)azanium.

Molecular Properties

Compound Namehenicosan-3-yl(triphenyl)azanium
PubChem CID69390174
Molecular FormulaC39H58N+
Molecular Weight540.90 g/mol
Exact Mass540.46
IUPAC Namehenicosan-3-yl(triphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)[N+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H58N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-36(4-2)40(37-30-23-19-24-31-37,38-32-25-20-26-33-38)39-34-27-21-28-35-39/h19-21,23-28,30-36H,3-18,22,29H2,1-2H3/q+1
InChIKeyVXNDZZIDDFTEDP-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 513.09
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

benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
dioctyl(diphenyl)azanium bromide
CID 69327421
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
ethyl-octadecyl-diphenylazanium
CID 54523156
hentriacontan-13-ylbenzene
CID 91306613
triphenyl(undecyl)azanium
CID 69395784

Frequently Asked Questions

What is the IUPAC name of henicosan-3-yl(triphenyl)azanium?
The IUPAC name of henicosan-3-yl(triphenyl)azanium (CID 69390174) is henicosan-3-yl(triphenyl)azanium.
What is the SMILES notation for henicosan-3-yl(triphenyl)azanium?
The canonical SMILES for henicosan-3-yl(triphenyl)azanium is CCCCCCCCCCCCCCCCCCC(CC)[N+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of henicosan-3-yl(triphenyl)azanium?
The InChIKey is VXNDZZIDDFTEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-36(4-2)40(37-30-23-19-24-31-37,38-32-25-20-26-33-38)39-34-27-21-28-35-39/h19-21,23-28,30-36H,3-18,22,29H2,1-2H3/q+1.
What are the key properties of henicosan-3-yl(triphenyl)azanium?
henicosan-3-yl(triphenyl)azanium has a molecular weight of 540.90 g/mol, XLogP of 13.09, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-3-yl(triphenyl)azanium is sourced from PubChem (CID 69390174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).