N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine

C32H39N4S+ — CID 56841760

About N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine

N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine (PubChem CID 56841760) has the molecular formula C32H39N4S+ and a molecular weight of 511.76 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine
• PubChem CID: 56841760
• Molecular Formula: C32H39N4S+
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.29
• IUPAC Name: N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine
• SMILES: CCCN(CCCN(C)C)C1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1
• InChI: InChI=1S/C32H39N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,24,31H,5,13,20-23H2,1-4H3/q+1
• InChIKey: FZTUDYYNXKTZMR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 13.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine?

The IUPAC name of N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine (CID 56841760) is N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine.

What is the SMILES notation for N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine?

The canonical SMILES for N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine is CCCN(CCCN(C)C)C1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.

What is the InChIKey of N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine?

The InChIKey is FZTUDYYNXKTZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,24,31H,5,13,20-23H2,1-4H3/q+1.

What are the key properties of N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine?

N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine has a molecular weight of 511.76 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-N'-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 56841760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).