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

C35H51N2O3S+ — CID 19925071

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

N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19925071) has the molecular formula C35H51N2O3S+ and a molecular weight of 579.87 g/mol. Its IUPAC name is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19925071
• Molecular Formula: C35H51N2O3S+
• Molecular Weight: 579.87 g/mol
• Exact Mass: 579.36
• IUPAC Name: N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1OC
• InChI: InChI=1S/C35H51N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-40-34-22-19-32(24-35(34)39-4)27-37(30(3)38)33-20-17-31(18-21-33)26-36-25-29(2)41-28-36/h17-22,24-25,28H,5-16,23,26-27H2,1-4H3/q+1
• InChIKey: RMXXJYXIYRCBTL-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 42.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.87
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19925071) is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1OC.

What is the InChIKey of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The InChIKey is RMXXJYXIYRCBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-40-34-22-19-32(24-35(34)39-4)27-37(30(3)38)33-20-17-31(18-21-33)26-36-25-29(2)41-28-36/h17-22,24-25,28H,5-16,23,26-27H2,1-4H3/q+1.

What are the key properties of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 579.87 g/mol, XLogP of 9.03, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).