4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide

C33H47BrN2O3S — CID 19924259

About 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide

4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide (PubChem CID 19924259) has the molecular formula C33H47BrN2O3S and a molecular weight of 631.72 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide
• PubChem CID: 19924259
• Molecular Formula: C33H47BrN2O3S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(=O)Nc2ccccc2C[n+]2csc(C)c2)ccc1OC.[Br-]
• InChI: InChI=1S/C33H46N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-38-32-23-28(20-21-31(32)37-3)33(36)34-30-19-16-15-18-29(30)25-35-24-27(2)39-26-35;/h15-16,18-21,23-24,26H,4-14,17,22,25H2,1-3H3;1H
• InChIKey: GLNXNVHZMANNFE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The IUPAC name of 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide (CID 19924259) is 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide.

What is the SMILES notation for 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The canonical SMILES for 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide is CCCCCCCCCCCCCCOc1cc(C(=O)Nc2ccccc2C[n+]2csc(C)c2)ccc1OC.[Br-].

What is the InChIKey of 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The InChIKey is GLNXNVHZMANNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-38-32-23-28(20-21-31(32)37-3)33(36)34-30-19-16-15-18-29(30)25-35-24-27(2)39-26-35;/h15-16,18-21,23-24,26H,4-14,17,22,25H2,1-3H3;1H.

What are the key properties of 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide has a molecular weight of 631.72 g/mol, XLogP of 5.74, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide is sourced from PubChem (CID 19924259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).