3,3-diphenylpropyl(hexyl)azanium hydroxide

C21H31NO — CID 70585030

IUPAC3,3-diphenylpropyl(hexyl)azanium hydroxide
SMILESCCCCCC[NH2+]CCC(c1ccccc1)c1ccccc1.[OH-]
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-11-17-22-18-16-21(19-12-7-5-8-13-19)20-14-9-6-10-15-20;/h5-10,12-15,21-22H,2-4,11,16-18H2,1H3;1H2
InChIKeyGZLCDSKQPHNIFZ-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.18
Rot. Bonds10

About 3,3-diphenylpropyl(hexyl)azanium hydroxide

3,3-diphenylpropyl(hexyl)azanium hydroxide (PubChem CID 70585030) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 3,3-diphenylpropyl(hexyl)azanium hydroxide.

Molecular Properties

Compound Name3,3-diphenylpropyl(hexyl)azanium hydroxide
PubChem CID70585030
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name3,3-diphenylpropyl(hexyl)azanium hydroxide
SMILESCCCCCC[NH2+]CCC(c1ccccc1)c1ccccc1.[OH-]
InChIInChI=1S/C21H29N.H2O/c1-2-3-4-11-17-22-18-16-21(19-12-7-5-8-13-19)20-14-9-6-10-15-20;/h5-10,12-15,21-22H,2-4,11,16-18H2,1H3;1H2
InChIKeyGZLCDSKQPHNIFZ-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenylethyl(pentyl)azanium chloride
CID 70520335
octadecyl(2-phenylethyl)azanium chloride
CID 21249615
benzhydryl(octadecyl)azanium chloride
CID 88728255
benzhydryl(octyl)azanium chloride
CID 88728655
N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
1-iodo-4-(1-phenylheptyl)benzene
CID 57089203
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
CID 173442181
(1R)-1-phenyloctan-1-ol
CID 12794259
(3-methyl-1-phenyldodecyl)benzene
CID 91396098

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylpropyl(hexyl)azanium hydroxide?
The IUPAC name of 3,3-diphenylpropyl(hexyl)azanium hydroxide (CID 70585030) is 3,3-diphenylpropyl(hexyl)azanium hydroxide.
What is the SMILES notation for 3,3-diphenylpropyl(hexyl)azanium hydroxide?
The canonical SMILES for 3,3-diphenylpropyl(hexyl)azanium hydroxide is CCCCCC[NH2+]CCC(c1ccccc1)c1ccccc1.[OH-].
What is the InChIKey of 3,3-diphenylpropyl(hexyl)azanium hydroxide?
The InChIKey is GZLCDSKQPHNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N.H2O/c1-2-3-4-11-17-22-18-16-21(19-12-7-5-8-13-19)20-14-9-6-10-15-20;/h5-10,12-15,21-22H,2-4,11,16-18H2,1H3;1H2.
What are the key properties of 3,3-diphenylpropyl(hexyl)azanium hydroxide?
3,3-diphenylpropyl(hexyl)azanium hydroxide has a molecular weight of 313.49 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylpropyl(hexyl)azanium hydroxide is sourced from PubChem (CID 70585030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).