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

C33H47BrN2O2S — CID 10100347

IUPACN-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1.[Br-]
InChIInChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-32-21-17-29(18-22-32)24-33(36)34-31-19-15-30(16-20-31)26-35-25-28(2)38-27-35;/h15-22,25,27H,3-14,23-24,26H2,1-2H3;1H
InChIKeyZEKSBUKKZYTEFU-UHFFFAOYSA-N
MW615.72 g/mol
LogP5.66
Rot. Bonds19

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (PubChem CID 10100347) has the molecular formula C33H47BrN2O2S and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

Compound NameN-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
PubChem CID10100347
Molecular FormulaC33H47BrN2O2S
Molecular Weight615.72 g/mol
Exact Mass614.25
IUPAC NameN-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1.[Br-]
InChIInChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-32-21-17-29(18-22-32)24-33(36)34-31-19-15-30(16-20-31)26-35-25-28(2)38-27-35;/h15-22,25,27H,3-14,23-24,26H2,1-2H3;1H
InChIKeyZEKSBUKKZYTEFU-UHFFFAOYSA-N
XLogP5.66
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 55.66
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 N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?
The IUPAC name of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (CID 10100347) is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.
What is the SMILES notation for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?
The canonical SMILES for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1.[Br-].
What is the InChIKey of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?
The InChIKey is ZEKSBUKKZYTEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-32-21-17-29(18-22-32)24-33(36)34-31-19-15-30(16-20-31)26-35-25-28(2)38-27-35;/h15-22,25,27H,3-14,23-24,26H2,1-2H3;1H.
What are the key properties of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide has a molecular weight of 615.72 g/mol, XLogP of 5.66, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 10100347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).