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

C35H51BrN2O3S — CID 19924344

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

N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide (PubChem CID 19924344) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide
• PubChem CID: 19924344
• Molecular Formula: C35H51BrN2O3S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 658.28
• IUPAC Name: N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(C[n+]3ccsc3)c2)cc1OC.[Br-]
• InChI: InChI=1S/C35H51N2O3S.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-40-33-21-20-31(26-34(33)39-3)28-37(35(38)5-2)32-19-17-18-30(25-32)27-36-22-24-41-29-36;/h17-22,24-26,29H,4-16,23,27-28H2,1-3H3;1H/q+1;/p-1
• InChIKey: OAUJRKDWFRVUFM-UHFFFAOYSA-M
• XLogP: 6.12
• TPSA: 42.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.12
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-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide?

The IUPAC name of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide (CID 19924344) is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide.

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

The canonical SMILES for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(C[n+]3ccsc3)c2)cc1OC.[Br-].

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

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

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

N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.12, 21 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-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide bromide is sourced from PubChem (CID 19924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).