hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate

C34H65NS — CID 139716548

IUPAChexadecyl(trimethyl)azanium;4-nonylbenzenethiolate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccc([S-])cc1
InChIInChI=1S/C19H42N.C15H24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h5-19H2,1-4H3;10-13,16H,2-9H2,1H3/q+1;/p-1
InChIKeyOEQXBHIXFSWLEL-UHFFFAOYSA-M
MW519.97 g/mol
LogP11.06
Rot. Bonds23

About hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate

hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate (PubChem CID 139716548) has the molecular formula C34H65NS and a molecular weight of 519.97 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;4-nonylbenzenethiolate
PubChem CID139716548
Molecular FormulaC34H65NS
Molecular Weight519.97 g/mol
Exact Mass519.48
IUPAC Namehexadecyl(trimethyl)azanium;4-nonylbenzenethiolate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccc([S-])cc1
InChIInChI=1S/C19H42N.C15H24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h5-19H2,1-4H3;10-13,16H,2-9H2,1H3/q+1;/p-1
InChIKeyOEQXBHIXFSWLEL-UHFFFAOYSA-M
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-nonylbenzene
CID 59545302
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
CID 59957588
CID 59957588
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
CID 162318522
CID 162318522
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dopentacontyl(trimethyl)azanium chloride
CID 118223354

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate?
The IUPAC name of hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate (CID 139716548) is hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate.
What is the SMILES notation for hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate?
The canonical SMILES for hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccc([S-])cc1.
What is the InChIKey of hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate?
The InChIKey is OEQXBHIXFSWLEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C15H24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h5-19H2,1-4H3;10-13,16H,2-9H2,1H3/q+1;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate?
hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate has a molecular weight of 519.97 g/mol, XLogP of 11.06, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate is sourced from PubChem (CID 139716548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).