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

C35H51BrN2O2S — CID 19924563

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide (PubChem CID 19924563) has the molecular formula C35H51BrN2O2S and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
• PubChem CID: 19924563
• Molecular Formula: C35H51BrN2O2S
• Molecular Weight: 643.78 g/mol
• Exact Mass: 642.29
• IUPAC Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cccc(CN(C(=O)CC)c2ccc(C[n+]3csc(C)c3)cc2)c1.[Br-]
• InChI: InChI=1S/C35H51N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-24-39-34-19-17-18-32(25-34)28-37(35(38)5-2)33-22-20-31(21-23-33)27-36-26-30(3)40-29-36;/h17-23,25-26,29H,4-16,24,27-28H2,1-3H3;1H/q+1;/p-1
• InChIKey: RGFNBJRWVOHNOL-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	6.42
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-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide?

The IUPAC name of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide (CID 19924563) is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide.

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

The canonical SMILES for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide is CCCCCCCCCCCCCCOc1cccc(CN(C(=O)CC)c2ccc(C[n+]3csc(C)c3)cc2)c1.[Br-].

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

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

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide has a molecular weight of 643.78 g/mol, XLogP of 6.42, 20 rotatable bonds, 0 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]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide is sourced from PubChem (CID 19924563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).