4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C30H30IN3OS — CID 172948432

About 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 172948432) has the molecular formula C30H30IN3OS and a molecular weight of 607.56 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
• PubChem CID: 172948432
• Molecular Formula: C30H30IN3OS
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.12
• IUPAC Name: 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
• SMILES: COc1ccc2c(c1)N(C)/C(=C/c1cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc13)S2.[I-]
• InChI: InChI=1S/C30H30N3OS.HI/c1-31(2)23-13-10-21(11-14-23)12-15-24-18-22(26-8-6-7-9-27(26)32(24)3)19-30-33(4)28-20-25(34-5)16-17-29(28)35-30;/h6-20H,1-5H3;1H/q+1;/p-1
• InChIKey: SPWXAZXZGDAJGD-UHFFFAOYSA-M
• XLogP: 3.45
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The IUPAC name of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 172948432) is 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

What is the SMILES notation for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The canonical SMILES for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is COc1ccc2c(c1)N(C)/C(=C/c1cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc13)S2.[I-].

What is the InChIKey of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The InChIKey is SPWXAZXZGDAJGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N3OS.HI/c1-31(2)23-13-10-21(11-14-23)12-15-24-18-22(26-8-6-7-9-27(26)32(24)3)19-30-33(4)28-20-25(34-5)16-17-29(28)35-30;/h6-20H,1-5H3;1H/q+1;/p-1.

What are the key properties of 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 607.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 172948432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).