2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C35H51BrN2O3S — CID 11764921

IUPAC2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C35H50N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-39-33-20-22-34(23-21-33)40-28-35(38)36-32-19-17-18-31(25-32)27-37-26-30(2)41-29-37;/h17-23,25-26,29H,3-16,24,27-28H2,1-2H3;1H
InChIKeyQWPGXLSLQIJRRT-UHFFFAOYSA-N
MW659.78 g/mol
LogP6.27
Rot. Bonds22

About 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 11764921) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

Compound Name2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
PubChem CID11764921
Molecular FormulaC35H51BrN2O3S
Molecular Weight659.78 g/mol
Exact Mass658.28
IUPAC Name2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C35H50N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-39-33-20-22-34(23-21-33)40-28-35(38)36-32-19-17-18-31(25-32)27-37-26-30(2)41-29-37;/h17-23,25-26,29H,3-16,24,27-28H2,1-2H3;1H
InChIKeyQWPGXLSLQIJRRT-UHFFFAOYSA-N
XLogP6.27
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The IUPAC name of 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 11764921) is 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
What is the SMILES notation for 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The canonical SMILES for 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The InChIKey is QWPGXLSLQIJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-39-33-20-22-34(23-21-33)40-28-35(38)36-32-19-17-18-31(25-32)27-37-26-30(2)41-29-37;/h17-23,25-26,29H,3-16,24,27-28H2,1-2H3;1H.
What are the key properties of 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.27, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexadecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 11764921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).