3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide

C32H45BrN2O2S — CID 10031504

IUPAC3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-30(19-21-31)33-32(35)29-17-15-16-28(23-29)25-34-24-27(2)37-26-34;/h15-21,23-24,26H,3-14,22,25H2,1-2H3;1H
InChIKeyAXZLHVWTMCRJSH-UHFFFAOYSA-N
MW601.70 g/mol
LogP5.73
Rot. Bonds18

About 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide

3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide (PubChem CID 10031504) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide.

Molecular Properties

Compound Name3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide
PubChem CID10031504
Molecular FormulaC32H45BrN2O2S
Molecular Weight601.70 g/mol
Exact Mass600.24
IUPAC Name3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-30(19-21-31)33-32(35)29-17-15-16-28(23-29)25-34-24-27(2)37-26-34;/h15-21,23-24,26H,3-14,22,25H2,1-2H3;1H
InChIKeyAXZLHVWTMCRJSH-UHFFFAOYSA-N
XLogP5.73
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide?
The IUPAC name of 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide (CID 10031504) is 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide.
What is the SMILES notation for 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide?
The canonical SMILES for 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide?
The InChIKey is AXZLHVWTMCRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-30(19-21-31)33-32(35)29-17-15-16-28(23-29)25-34-24-27(2)37-26-34;/h15-21,23-24,26H,3-14,22,25H2,1-2H3;1H.
What are the key properties of 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide?
3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide has a molecular weight of 601.70 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide bromide is sourced from PubChem (CID 10031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).