dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium

C29H42N4S+2 — CID 68848903

About dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium

dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 68848903) has the molecular formula C29H42N4S+2 and a molecular weight of 478.75 g/mol. Its IUPAC name is dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium
• PubChem CID: 68848903
• Molecular Formula: C29H42N4S+2
• Molecular Weight: 478.75 g/mol
• Exact Mass: 478.31
• IUPAC Name: dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium
• SMILES: CN1c2ccccc2SC1C=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)C)c2ccccc21
• InChI: InChI=1S/C29H42N4S/c1-30-27-15-9-10-16-28(27)34-29(30)23-24-17-19-31(26-14-8-7-13-25(24)26)18-11-21-33(5,6)22-12-20-32(2,3)4/h7-10,13-17,19,23,29H,11-12,18,20-22H2,1-6H3/q+2
• InChIKey: RCKIAQFIEBOKFK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium?

The IUPAC name of dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium (CID 68848903) is dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium.

What is the SMILES notation for dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium?

The canonical SMILES for dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium is CN1c2ccccc2SC1C=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)C)c2ccccc21.

What is the InChIKey of dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium?

The InChIKey is RCKIAQFIEBOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4S/c1-30-27-15-9-10-16-28(27)34-29(30)23-24-17-19-31(26-14-8-7-13-25(24)26)18-11-21-33(5,6)22-12-20-32(2,3)4/h7-10,13-17,19,23,29H,11-12,18,20-22H2,1-6H3/q+2.

What are the key properties of dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium?

dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 478.75 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[4-[(3-methyl-2H-1,3-benzothiazol-2-yl)methylidene]quinolin-1-yl]propyl]-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 68848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).