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

C30H40BrClN2O2S — CID 19924995

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

4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (PubChem CID 19924995) has the molecular formula C30H40BrClN2O2S and a molecular weight of 608.09 g/mol. Its IUPAC name is 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

Molecular Properties

• Compound Name: 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• PubChem CID: 19924995
• Molecular Formula: C30H40BrClN2O2S
• Molecular Weight: 608.09 g/mol
• Exact Mass: 606.17
• IUPAC Name: 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• SMILES: CCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1Cl.[Br-]
• InChI: InChI=1S/C30H39ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-18-35-29-20-26(16-17-28(29)31)30(34)32-27-15-13-14-25(19-27)22-33-21-24(2)36-23-33;/h13-17,19-21,23H,3-12,18,22H2,1-2H3;1H
• InChIKey: KKOYGWFAXDGXKZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	5.60
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-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide?

The IUPAC name of 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (CID 19924995) is 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

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

The canonical SMILES for 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is CCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1Cl.[Br-].

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

The InChIKey is KKOYGWFAXDGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-18-35-29-20-26(16-17-28(29)31)30(34)32-27-15-13-14-25(19-27)22-33-21-24(2)36-23-33;/h13-17,19-21,23H,3-12,18,22H2,1-2H3;1H.

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

4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide has a molecular weight of 608.09 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is sourced from PubChem (CID 19924995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).