hexadecyl(trimethyl)azanium;2-nonylbenzenethiol

C34H66NS+ — CID 23165752

IUPAChexadecyl(trimethyl)azanium;2-nonylbenzenethiol
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccccc1S
InChIInChI=1S/C19H42N.C15H24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h5-19H2,1-4H3;9-10,12-13,16H,2-8,11H2,1H3/q+1;
InChIKeyZQIYUFWNYKWZOF-UHFFFAOYSA-N
MW520.98 g/mol
LogP11.44
Rot. Bonds23

About hexadecyl(trimethyl)azanium;2-nonylbenzenethiol

hexadecyl(trimethyl)azanium;2-nonylbenzenethiol (PubChem CID 23165752) has the molecular formula C34H66NS+ and a molecular weight of 520.98 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;2-nonylbenzenethiol.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;2-nonylbenzenethiol
PubChem CID23165752
Molecular FormulaC34H66NS+
Molecular Weight520.98 g/mol
Exact Mass520.49
IUPAC Namehexadecyl(trimethyl)azanium;2-nonylbenzenethiol
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccccc1S
InChIInChI=1S/C19H42N.C15H24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h5-19H2,1-4H3;9-10,12-13,16H,2-8,11H2,1H3/q+1;
InChIKeyZQIYUFWNYKWZOF-UHFFFAOYSA-N
XLogP11.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 511.44
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Related Compounds

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CID 158595082
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CID 173166985
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Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;2-nonylbenzenethiol?
The IUPAC name of hexadecyl(trimethyl)azanium;2-nonylbenzenethiol (CID 23165752) is hexadecyl(trimethyl)azanium;2-nonylbenzenethiol.
What is the SMILES notation for hexadecyl(trimethyl)azanium;2-nonylbenzenethiol?
The canonical SMILES for hexadecyl(trimethyl)azanium;2-nonylbenzenethiol is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCc1ccccc1S.
What is the InChIKey of hexadecyl(trimethyl)azanium;2-nonylbenzenethiol?
The InChIKey is ZQIYUFWNYKWZOF-UHFFFAOYSA-N. 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;1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h5-19H2,1-4H3;9-10,12-13,16H,2-8,11H2,1H3/q+1;.
What are the key properties of hexadecyl(trimethyl)azanium;2-nonylbenzenethiol?
hexadecyl(trimethyl)azanium;2-nonylbenzenethiol has a molecular weight of 520.98 g/mol, XLogP of 11.44, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;2-nonylbenzenethiol is sourced from PubChem (CID 23165752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).