N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride

C32H39ClN4S — CID 46890304

About N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride

N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride (PubChem CID 46890304) has the molecular formula C32H39ClN4S and a molecular weight of 547.21 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride.

Molecular Properties

• Compound Name: N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride
• PubChem CID: 46890304
• Molecular Formula: C32H39ClN4S
• Molecular Weight: 547.21 g/mol
• Exact Mass: 546.26
• IUPAC Name: N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride
• SMILES: CCCN(CCCN(C)C)C1=CC(Cc2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.[Cl-]
• InChI: InChI=1S/C32H39N4S.ClH/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;/h6-12,14-19,23,25H,5,13,20-22,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: SHEWVMJCKOLKIP-UHFFFAOYSA-M
• XLogP: 3.71
• TPSA: 13.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.21
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride (CID 46890304) is N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride.

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

The canonical SMILES for N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride is CCCN(CCCN(C)C)C1=CC(Cc2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.[Cl-].

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

The InChIKey is SHEWVMJCKOLKIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39N4S.ClH/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;/h6-12,14-19,23,25H,5,13,20-22,24H2,1-4H3;1H/q+1;/p-1.

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

N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride has a molecular weight of 547.21 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride is sourced from PubChem (CID 46890304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).