decan-2-yl-dimethyl-pentadecylazanium

C27H58N+ — CID 87697488

IUPACdecan-2-yl-dimethyl-pentadecylazanium
SMILESCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCC
InChIInChI=1S/C27H58N/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28(4,5)27(3)25-23-21-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1
InChIKeyBQZJXQAZGZEWGH-UHFFFAOYSA-N
MW396.77 g/mol
LogP9.29
Rot. Bonds22

About decan-2-yl-dimethyl-pentadecylazanium

decan-2-yl-dimethyl-pentadecylazanium (PubChem CID 87697488) has the molecular formula C27H58N+ and a molecular weight of 396.77 g/mol. Its IUPAC name is decan-2-yl-dimethyl-pentadecylazanium.

Molecular Properties

Compound Namedecan-2-yl-dimethyl-pentadecylazanium
PubChem CID87697488
Molecular FormulaC27H58N+
Molecular Weight396.77 g/mol
Exact Mass396.46
IUPAC Namedecan-2-yl-dimethyl-pentadecylazanium
SMILESCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCC
InChIInChI=1S/C27H58N/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28(4,5)27(3)25-23-21-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1
InChIKeyBQZJXQAZGZEWGH-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.77
LogP ≤ 59.29
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

decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
butyl-dimethyl-pentan-2-ylazanium
CID 123184718
ethyl-heptan-2-yl-dimethylazanium
CID 123202760
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529
hexadecyl-hydroxy-methyl-octadecan-2-ylazanium
CID 23070330
docosan-2-yl(trimethyl)azanium
CID 141375855
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 21393072
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740

Frequently Asked Questions

What is the IUPAC name of decan-2-yl-dimethyl-pentadecylazanium?
The IUPAC name of decan-2-yl-dimethyl-pentadecylazanium (CID 87697488) is decan-2-yl-dimethyl-pentadecylazanium.
What is the SMILES notation for decan-2-yl-dimethyl-pentadecylazanium?
The canonical SMILES for decan-2-yl-dimethyl-pentadecylazanium is CCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCC.
What is the InChIKey of decan-2-yl-dimethyl-pentadecylazanium?
The InChIKey is BQZJXQAZGZEWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28(4,5)27(3)25-23-21-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1.
What are the key properties of decan-2-yl-dimethyl-pentadecylazanium?
decan-2-yl-dimethyl-pentadecylazanium has a molecular weight of 396.77 g/mol, XLogP of 9.29, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl-dimethyl-pentadecylazanium is sourced from PubChem (CID 87697488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).