dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate

C23H46ClNO2 — CID 70271665

IUPACdimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate
SMILESC[NH+](C)CCCCCCCCCCCCCCCc1ccccc1.O.O.[Cl-]
InChIInChI=1S/C23H41N.ClH.2H2O/c1-24(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-19-23-20-16-14-17-21-23;;;/h14,16-17,20-21H,3-13,15,18-19,22H2,1-2H3;1H;2*1H2
InChIKeyPYTZGMHXJGFXGZ-UHFFFAOYSA-N
MW404.08 g/mol
LogP0.80
Rot. Bonds16

About dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate

dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate (PubChem CID 70271665) has the molecular formula C23H46ClNO2 and a molecular weight of 404.08 g/mol. Its IUPAC name is dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate.

Molecular Properties

Compound Namedimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate
PubChem CID70271665
Molecular FormulaC23H46ClNO2
Molecular Weight404.08 g/mol
Exact Mass403.32
IUPAC Namedimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate
SMILESC[NH+](C)CCCCCCCCCCCCCCCc1ccccc1.O.O.[Cl-]
InChIInChI=1S/C23H41N.ClH.2H2O/c1-24(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-19-23-20-16-14-17-21-23;;;/h14,16-17,20-21H,3-13,15,18-19,22H2,1-2H3;1H;2*1H2
InChIKeyPYTZGMHXJGFXGZ-UHFFFAOYSA-N
XLogP0.80
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 50.80
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

dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
CID 70269048
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123
dimethyl(14-phenyltetradecyl)azanium chloride
CID 70621589
ethyl-methyl-(13-phenyltridecyl)azanium chloride
CID 158524301
bis[3-(dimethylazaniumyl)propyl]-(3-phenylpropyl)azanium
CID 7047061
diethyl(18-phenyloctadecyl)azanium chloride
CID 70621392
diethyl(16-phenylhexadecyl)azanium chloride
CID 70621692
dimethyl(2-phenylethyl)azanium iodide
CID 172779619
4-phenylbutylbenzene
CID 141301927
heptylbenzene
CID 91456779
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate?
The IUPAC name of dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate (CID 70271665) is dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate.
What is the SMILES notation for dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate?
The canonical SMILES for dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate is C[NH+](C)CCCCCCCCCCCCCCCc1ccccc1.O.O.[Cl-].
What is the InChIKey of dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate?
The InChIKey is PYTZGMHXJGFXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N.ClH.2H2O/c1-24(2)22-18-13-11-9-7-5-3-4-6-8-10-12-15-19-23-20-16-14-17-21-23;;;/h14,16-17,20-21H,3-13,15,18-19,22H2,1-2H3;1H;2*1H2.
What are the key properties of dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate?
dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate has a molecular weight of 404.08 g/mol, XLogP of 0.80, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate is sourced from PubChem (CID 70271665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).