butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium

C32H38N3O2S+ — CID 3316264

About butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium

butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium (PubChem CID 3316264) has the molecular formula C32H38N3O2S+ and a molecular weight of 528.74 g/mol. Its IUPAC name is butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium
• PubChem CID: 3316264
• Molecular Formula: C32H38N3O2S+
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.27
• IUPAC Name: butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium
• SMILES: CCCC[NH+](C)CCCNC(=O)c1ccc(C=C2Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1
• InChI: InChI=1S/C32H37N3O2S/c1-4-5-19-34(3)20-9-18-33-31(36)27-16-14-25(15-17-27)22-30-32(37)35(23-26-11-8-10-24(2)21-26)28-12-6-7-13-29(28)38-30/h6-8,10-17,21-22H,4-5,9,18-20,23H2,1-3H3,(H,33,36)/p+1
• InChIKey: ZAFGANNZTRRUFT-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium?

The IUPAC name of butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium (CID 3316264) is butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium.

What is the SMILES notation for butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium?

The canonical SMILES for butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium is CCCC[NH+](C)CCCNC(=O)c1ccc(C=C2Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1.

What is the InChIKey of butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium?

The InChIKey is ZAFGANNZTRRUFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O2S/c1-4-5-19-34(3)20-9-18-33-31(36)27-16-14-25(15-17-27)22-30-32(37)35(23-26-11-8-10-24(2)21-26)28-12-6-7-13-29(28)38-30/h6-8,10-17,21-22H,4-5,9,18-20,23H2,1-3H3,(H,33,36)/p+1.

What are the key properties of butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium?

butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium has a molecular weight of 528.74 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-methyl-[3-[[4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]amino]propyl]azanium is sourced from PubChem (CID 3316264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).