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

C33H47BrN2O3S — CID 19925096

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

3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (PubChem CID 19925096) has the molecular formula C33H47BrN2O3S and a molecular weight of 631.72 g/mol. Its IUPAC name is 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• PubChem CID: 19925096
• Molecular Formula: C33H47BrN2O3S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1OC.[Br-]
• InChI: InChI=1S/C33H46N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-21-18-29(23-32(31)37-3)33(36)34-30-19-16-28(17-20-30)25-35-24-27(2)39-26-35;/h16-21,23-24,26H,4-15,22,25H2,1-3H3;1H
• InChIKey: IBVMAZHUNFUTGI-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 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The IUPAC name of 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (CID 19925096) is 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

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

The canonical SMILES for 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1OC.[Br-].

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

The InChIKey is IBVMAZHUNFUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-21-18-29(23-32(31)37-3)33(36)34-30-19-16-28(17-20-30)25-35-24-27(2)39-26-35;/h16-21,23-24,26H,4-15,22,25H2,1-3H3;1H.

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

3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-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 3-methoxy-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is sourced from PubChem (CID 19925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).