dimethyl-octadecyl-octan-3-ylazanium

C28H60N+ — CID 22995160

IUPACdimethyl-octadecyl-octan-3-ylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)CCCCC
InChIInChI=1S/C28H60N/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28(8-3)26-24-10-7-2/h28H,6-27H2,1-5H3/q+1
InChIKeyASZUNTVUDXINSA-UHFFFAOYSA-N
MW410.80 g/mol
LogP9.68
Rot. Bonds23

About dimethyl-octadecyl-octan-3-ylazanium

dimethyl-octadecyl-octan-3-ylazanium (PubChem CID 22995160) has the molecular formula C28H60N+ and a molecular weight of 410.80 g/mol. Its IUPAC name is dimethyl-octadecyl-octan-3-ylazanium.

Molecular Properties

Compound Namedimethyl-octadecyl-octan-3-ylazanium
PubChem CID22995160
Molecular FormulaC28H60N+
Molecular Weight410.80 g/mol
Exact Mass410.47
IUPAC Namedimethyl-octadecyl-octan-3-ylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)CCCCC
InChIInChI=1S/C28H60N/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28(8-3)26-24-10-7-2/h28H,6-27H2,1-5H3/q+1
InChIKeyASZUNTVUDXINSA-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 59.68
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

dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
tris-decyl(dodecan-3-yl)azanium
CID 157450387
dodecyl-henicos-1-en-4-yl-dimethylazanium
CID 175204207
dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium
CID 53406146
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
dimethyl-di(octan-3-yl)azanium
CID 155126039
henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
CID 160833252
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
N,N-dimethyltetradecan-3-amine oxide
CID 88695896

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-octan-3-ylazanium?
The IUPAC name of dimethyl-octadecyl-octan-3-ylazanium (CID 22995160) is dimethyl-octadecyl-octan-3-ylazanium.
What is the SMILES notation for dimethyl-octadecyl-octan-3-ylazanium?
The canonical SMILES for dimethyl-octadecyl-octan-3-ylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)CCCCC.
What is the InChIKey of dimethyl-octadecyl-octan-3-ylazanium?
The InChIKey is ASZUNTVUDXINSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(4,5)28(8-3)26-24-10-7-2/h28H,6-27H2,1-5H3/q+1.
What are the key properties of dimethyl-octadecyl-octan-3-ylazanium?
dimethyl-octadecyl-octan-3-ylazanium has a molecular weight of 410.80 g/mol, XLogP of 9.68, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-octan-3-ylazanium is sourced from PubChem (CID 22995160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).