N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine

C34H41N4OS+ — CID 154597262

About N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine

N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 154597262) has the molecular formula C34H41N4OS+ and a molecular weight of 553.80 g/mol. Its IUPAC name is N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
• PubChem CID: 154597262
• Molecular Formula: C34H41N4OS+
• Molecular Weight: 553.80 g/mol
• Exact Mass: 553.30
• IUPAC Name: N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
• SMILES: CCCCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H41N4OS/c1-6-7-21-37(22-13-20-35(2)3)33-23-26(24-34-36(4)30-16-11-12-17-32(30)40-34)29-19-18-28(39-5)25-31(29)38(33)27-14-9-8-10-15-27/h8-12,14-19,23-25H,6-7,13,20-22H2,1-5H3/q+1
• InChIKey: NASZZKNQUDRFHW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 22.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?

The IUPAC name of N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine (CID 154597262) is N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine.

What is the SMILES notation for N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?

The canonical SMILES for N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine is CCCCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.

What is the InChIKey of N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?

The InChIKey is NASZZKNQUDRFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N4OS/c1-6-7-21-37(22-13-20-35(2)3)33-23-26(24-34-36(4)30-16-11-12-17-32(30)40-34)29-19-18-28(39-5)25-31(29)38(33)27-14-9-8-10-15-27/h8-12,14-19,23-25H,6-7,13,20-22H2,1-5H3/q+1.

What are the key properties of N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?

N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 553.80 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-butyl-N'-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 154597262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).