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

C35H51N2O2S+ — CID 10077934

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

N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 10077934) has the molecular formula C35H51N2O2S+ and a molecular weight of 563.87 g/mol. Its IUPAC name is N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 10077934
• Molecular Formula: C35H51N2O2S+
• Molecular Weight: 563.87 g/mol
• Exact Mass: 563.37
• IUPAC Name: N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1
• InChI: InChI=1S/C35H51N2O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-39-35-21-20-29(2)23-33(35)27-37(31(4)38)34-19-17-18-32(24-34)26-36-25-30(3)40-28-36/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3/q+1
• InChIKey: QZNWQZSIGQKWGL-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.87
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 10077934) is N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(C)cc1CN(C(C)=O)c1cccc(C[n+]2csc(C)c2)c1.

What is the InChIKey of N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The InChIKey is QZNWQZSIGQKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N2O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-39-35-21-20-29(2)23-33(35)27-37(31(4)38)34-19-17-18-32(24-34)26-36-25-30(3)40-28-36/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3/q+1.

What are the key properties of N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 563.87 g/mol, XLogP of 9.33, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methyl-2-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 10077934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).