dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide

C18H39NO2 — CID 159690202

IUPACdibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide
SMILESCCCC[N+](CCCC)(CCCCO)C1CCCCC1.[OH-]
InChIInChI=1S/C18H38NO.H2O/c1-3-5-14-19(15-6-4-2,16-10-11-17-20)18-12-8-7-9-13-18;/h18,20H,3-17H2,1-2H3;1H2/q+1;/p-1
InChIKeyMWHRZPRNQOAAQV-UHFFFAOYSA-M
MW301.51 g/mol
LogP4.33
Rot. Bonds11

About dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide

dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide (PubChem CID 159690202) has the molecular formula C18H39NO2 and a molecular weight of 301.51 g/mol. Its IUPAC name is dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide.

Molecular Properties

Compound Namedibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide
PubChem CID159690202
Molecular FormulaC18H39NO2
Molecular Weight301.51 g/mol
Exact Mass301.30
IUPAC Namedibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide
SMILESCCCC[N+](CCCC)(CCCCO)C1CCCCC1.[OH-]
InChIInChI=1S/C18H38NO.H2O/c1-3-5-14-19(15-6-4-2,16-10-11-17-20)18-12-8-7-9-13-18;/h18,20H,3-17H2,1-2H3;1H2/q+1;/p-1
InChIKeyMWHRZPRNQOAAQV-UHFFFAOYSA-M
XLogP4.33
TPSA50.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

cyclohexyl-dipropyl-tetradecylazanium
CID 14671689
CID 159556097
CID 159556097
cyclohexane;bis(pentan-1-ol)
CID 159060972
cycloheptane;bis(pentan-1-ol)
CID 140562210
cyclohexanol;octan-1-ol
CID 67205561
cyclopentane;heptan-1-ol
CID 67743397
bis(butan-1-ol);cyclobutane
CID 140562216
cyclododecyl-dimethyl-nonylazanium
CID 175529320
tributyl(10-hydroxydecyl)azanium
CID 86017062
CID 158406819
CID 158406819
butan-1-ol;cyclopentanol
CID 67930913
N-heptadecyl-N-methylcyclohexanamine oxide
CID 122613241

Frequently Asked Questions

What is the IUPAC name of dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide?
The IUPAC name of dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide (CID 159690202) is dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide.
What is the SMILES notation for dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide?
The canonical SMILES for dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide is CCCC[N+](CCCC)(CCCCO)C1CCCCC1.[OH-].
What is the InChIKey of dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide?
The InChIKey is MWHRZPRNQOAAQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38NO.H2O/c1-3-5-14-19(15-6-4-2,16-10-11-17-20)18-12-8-7-9-13-18;/h18,20H,3-17H2,1-2H3;1H2/q+1;/p-1.
What are the key properties of dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide?
dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide has a molecular weight of 301.51 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-cyclohexyl-(4-hydroxybutyl)azanium hydroxide is sourced from PubChem (CID 159690202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).