dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate

C27H52ClNO — CID 70269048

IUPACdimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
SMILESC[NH+](C)CCCCCCCCCCCCCCCCCCCc1ccccc1.O.[Cl-]
InChIInChI=1S/C27H49N.ClH.H2O/c1-28(2)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27;;/h18,20-21,24-25H,3-17,19,22-23,26H2,1-2H3;1H;1H2
InChIKeyDLNLFCFNKRAEIN-UHFFFAOYSA-N
MW442.17 g/mol
LogP3.18
Rot. Bonds20

About dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate

dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate (PubChem CID 70269048) has the molecular formula C27H52ClNO and a molecular weight of 442.17 g/mol. Its IUPAC name is dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate.

Molecular Properties

Compound Namedimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
PubChem CID70269048
Molecular FormulaC27H52ClNO
Molecular Weight442.17 g/mol
Exact Mass441.37
IUPAC Namedimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
SMILESC[NH+](C)CCCCCCCCCCCCCCCCCCCc1ccccc1.O.[Cl-]
InChIInChI=1S/C27H49N.ClH.H2O/c1-28(2)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27;;/h18,20-21,24-25H,3-17,19,22-23,26H2,1-2H3;1H;1H2
InChIKeyDLNLFCFNKRAEIN-UHFFFAOYSA-N
XLogP3.18
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 53.18
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(15-phenylpentadecyl)azanium;chloride;dihydrate
CID 70271665
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(19-phenylnonadecyl)azanium;chloride;hydrate?
The IUPAC name of dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate (CID 70269048) is dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate.
What is the SMILES notation for dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate?
The canonical SMILES for dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate is C[NH+](C)CCCCCCCCCCCCCCCCCCCc1ccccc1.O.[Cl-].
What is the InChIKey of dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate?
The InChIKey is DLNLFCFNKRAEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N.ClH.H2O/c1-28(2)26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-24-20-18-21-25-27;;/h18,20-21,24-25H,3-17,19,22-23,26H2,1-2H3;1H;1H2.
What are the key properties of dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate?
dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate has a molecular weight of 442.17 g/mol, XLogP of 3.18, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate is sourced from PubChem (CID 70269048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).