N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine

C34H42N5S+ — CID 66577037

About N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine (PubChem CID 66577037) has the molecular formula C34H42N5S+ and a molecular weight of 552.81 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine
• PubChem CID: 66577037
• Molecular Formula: C34H42N5S+
• Molecular Weight: 552.81 g/mol
• Exact Mass: 552.32
• IUPAC Name: N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine
• SMILES: CN(C)CCCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1
• InChIKey: ZYFVNVRFVHJEIU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 16.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.81
LogP ≤ 5	6.37
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'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine?

The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine (CID 66577037) is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine.

What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine?

The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine is CN(C)CCCN(CCCN(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine?

The InChIKey is ZYFVNVRFVHJEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1.

What are the key properties of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine?

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine has a molecular weight of 552.81 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine is sourced from PubChem (CID 66577037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).