hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride

C39H74ClN — CID 19878668

IUPAChexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCC)C(C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C39H73N.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-40(39(3,4)38-34-30-29-31-35-38)36-32-27-25-23-21-18-16-14-12-10-8-6-2;/h29-31,34-35H,5-28,32-33,36-37H2,1-4H3;1H
InChIKeyZFYCGSHQFRPFIV-UHFFFAOYSA-N
MW592.48 g/mol
LogP8.99
Rot. Bonds30

About hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride

hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride (PubChem CID 19878668) has the molecular formula C39H74ClN and a molecular weight of 592.48 g/mol. Its IUPAC name is hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride.

Molecular Properties

Compound Namehexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride
PubChem CID19878668
Molecular FormulaC39H74ClN
Molecular Weight592.48 g/mol
Exact Mass591.55
IUPAC Namehexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCC)C(C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C39H73N.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-40(39(3,4)38-34-30-29-31-35-38)36-32-27-25-23-21-18-16-14-12-10-8-6-2;/h29-31,34-35H,5-28,32-33,36-37H2,1-4H3;1H
InChIKeyZFYCGSHQFRPFIV-UHFFFAOYSA-N
XLogP8.99
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tert-butylbenzene;hexane
CID 175254424
hexadecyl(2-phenylpropan-2-yl)azanium dichloride
CID 54064066
15-phenylnonacosan-15-ylbenzene
CID 141310981
octadecyl(diphenyl)azanium
CID 102343449
benzyl-di(nonyl)azanium chloride
CID 139949788
2-phenyldecan-2-amine
CID 63408050
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
2-phenylicosan-2-amine;hydrochloride
CID 173065845
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254

Frequently Asked Questions

What is the IUPAC name of hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride?
The IUPAC name of hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride (CID 19878668) is hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride.
What is the SMILES notation for hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride?
The canonical SMILES for hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride is CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCC)C(C)(C)c1ccccc1.[Cl-].
What is the InChIKey of hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride?
The InChIKey is ZFYCGSHQFRPFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N.ClH/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-40(39(3,4)38-34-30-29-31-35-38)36-32-27-25-23-21-18-16-14-12-10-8-6-2;/h29-31,34-35H,5-28,32-33,36-37H2,1-4H3;1H.
What are the key properties of hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride?
hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride has a molecular weight of 592.48 g/mol, XLogP of 8.99, 30 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride is sourced from PubChem (CID 19878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).