4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

C37H37N8OS2+ — CID 123467804

About 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 123467804) has the molecular formula C37H37N8OS2+ and a molecular weight of 673.89 g/mol. Its IUPAC name is 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
• PubChem CID: 123467804
• Molecular Formula: C37H37N8OS2+
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.25
• IUPAC Name: 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
• SMILES: Cc1c(-c2cc3ccccc3s2)n2nc(NCC(C)C)ccc2[n+]1-c1ccc2cc(-c3cnc4ccc(NCCCCO)nn34)sc2c1
• InChI: InChI=1S/C37H37N8OS2/c1-23(2)21-39-34-13-15-36-43(24(3)37(45(36)42-34)32-19-25-8-4-5-9-29(25)47-32)27-11-10-26-18-31(48-30(26)20-27)28-22-40-35-14-12-33(41-44(28)35)38-16-6-7-17-46/h4-5,8-15,18-20,22-23,46H,6-7,16-17,21H2,1-3H3,(H,38,41)(H,39,42)/q+1
• InChIKey: GDURLMFUNKKOFS-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The IUPAC name of 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (CID 123467804) is 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

What is the SMILES notation for 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The canonical SMILES for 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is Cc1c(-c2cc3ccccc3s2)n2nc(NCC(C)C)ccc2[n+]1-c1ccc2cc(-c3cnc4ccc(NCCCCO)nn34)sc2c1.

What is the InChIKey of 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The InChIKey is GDURLMFUNKKOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N8OS2/c1-23(2)21-39-34-13-15-36-43(24(3)37(45(36)42-34)32-19-25-8-4-5-9-29(25)47-32)27-11-10-26-18-31(48-30(26)20-27)28-22-40-35-14-12-33(41-44(28)35)38-16-6-7-17-46/h4-5,8-15,18-20,22-23,46H,6-7,16-17,21H2,1-3H3,(H,38,41)(H,39,42)/q+1.

What are the key properties of 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 673.89 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[6-[3-(1-benzothiophen-2-yl)-2-methyl-6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 123467804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).