4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide

C34H49BrN2O2S — CID 19923310

About 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide

4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (PubChem CID 19923310) has the molecular formula C34H49BrN2O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

Molecular Properties

• Compound Name: 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• PubChem CID: 19923310
• Molecular Formula: C34H49BrN2O2S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 628.27
• IUPAC Name: 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• SMILES: CCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc(C[n+]2csc(C)c2)c1.[Br-]
• InChI: InChI=1S/C34H48N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-21-38-32-23-29(34(3,4)5)19-20-31(32)33(37)35-30-18-16-17-28(22-30)25-36-24-27(2)39-26-36;/h16-20,22-24,26H,6-15,21,25H2,1-5H3;1H
• InChIKey: MXYKKGZTXMGZIP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide?

The IUPAC name of 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (CID 19923310) is 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

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

The canonical SMILES for 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is CCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc(C[n+]2csc(C)c2)c1.[Br-].

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

The InChIKey is MXYKKGZTXMGZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-21-38-32-23-29(34(3,4)5)19-20-31(32)33(37)35-30-18-16-17-28(22-30)25-36-24-27(2)39-26-36;/h16-20,22-24,26H,6-15,21,25H2,1-5H3;1H.

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

4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide has a molecular weight of 629.75 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is sourced from PubChem (CID 19923310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).