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

C33H47BrN2O2S — CID 10461467

IUPACN-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1.[Br-]
InChIInChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25,27H,3-13,16,22,24,26H2,1-2H3;1H
InChIKeyZXGXEPWNKLLPJB-UHFFFAOYSA-N
MW615.72 g/mol
LogP5.66
Rot. Bonds19

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

N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide (PubChem CID 10461467) has the molecular formula C33H47BrN2O2S and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
PubChem CID10461467
Molecular FormulaC33H47BrN2O2S
Molecular Weight615.72 g/mol
Exact Mass614.25
IUPAC NameN-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1.[Br-]
InChIInChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25,27H,3-13,16,22,24,26H2,1-2H3;1H
InChIKeyZXGXEPWNKLLPJB-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-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The IUPAC name of N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide (CID 10461467) is N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide.
What is the SMILES notation for N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The canonical SMILES for N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1.[Br-].
What is the InChIKey of N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
The InChIKey is ZXGXEPWNKLLPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25,27H,3-13,16,22,24,26H2,1-2H3;1H.
What are the key properties of N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide?
N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-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-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 10461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).