hexadecyl(2-phenylpropan-2-yl)azanium dichloride

C25H46Cl2N- — CID 54064066

IUPAChexadecyl(2-phenylpropan-2-yl)azanium dichloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)(C)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H45N.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(2,3)24-21-18-17-19-22-24;;/h17-19,21-22,26H,4-16,20,23H2,1-3H3;2*1H/p-1
InChIKeyMHNSPERZOYTRJJ-UHFFFAOYSA-M
MW431.56 g/mol
LogP0.97
Rot. Bonds17

About hexadecyl(2-phenylpropan-2-yl)azanium dichloride

hexadecyl(2-phenylpropan-2-yl)azanium dichloride (PubChem CID 54064066) has the molecular formula C25H46Cl2N- and a molecular weight of 431.56 g/mol. Its IUPAC name is hexadecyl(2-phenylpropan-2-yl)azanium dichloride.

Molecular Properties

Compound Namehexadecyl(2-phenylpropan-2-yl)azanium dichloride
PubChem CID54064066
Molecular FormulaC25H46Cl2N-
Molecular Weight431.56 g/mol
Exact Mass430.30
IUPAC Namehexadecyl(2-phenylpropan-2-yl)azanium dichloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)(C)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H45N.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(2,3)24-21-18-17-19-22-24;;/h17-19,21-22,26H,4-16,20,23H2,1-3H3;2*1H/p-1
InChIKeyMHNSPERZOYTRJJ-UHFFFAOYSA-M
XLogP0.97
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 50.97
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
benzyl(2-methyltridecan-2-yl)azanium trichloride
CID 87756712
dodecyl(2-phenylpropan-2-yl)phosphane;hydrobromide
CID 173074762
hexadecyl-(2-phenylpropan-2-yl)-tetradecylazanium chloride
CID 19878668
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-phenyldecan-2-amine
CID 63408050
hexadecyl(trityl)phosphane
CID 175018663
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
octadecyl(2-phenylethyl)azanium chloride
CID 21249615
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434

Frequently Asked Questions

What is the IUPAC name of hexadecyl(2-phenylpropan-2-yl)azanium dichloride?
The IUPAC name of hexadecyl(2-phenylpropan-2-yl)azanium dichloride (CID 54064066) is hexadecyl(2-phenylpropan-2-yl)azanium dichloride.
What is the SMILES notation for hexadecyl(2-phenylpropan-2-yl)azanium dichloride?
The canonical SMILES for hexadecyl(2-phenylpropan-2-yl)azanium dichloride is CCCCCCCCCCCCCCCC[NH2+]C(C)(C)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of hexadecyl(2-phenylpropan-2-yl)azanium dichloride?
The InChIKey is MHNSPERZOYTRJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H45N.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(2,3)24-21-18-17-19-22-24;;/h17-19,21-22,26H,4-16,20,23H2,1-3H3;2*1H/p-1.
What are the key properties of hexadecyl(2-phenylpropan-2-yl)azanium dichloride?
hexadecyl(2-phenylpropan-2-yl)azanium dichloride has a molecular weight of 431.56 g/mol, XLogP of 0.97, 17 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)azanium dichloride is sourced from PubChem (CID 54064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).