2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol

C33H47N4O4S+ — CID 164844441

About 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol

2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 164844441) has the molecular formula C33H47N4O4S+ and a molecular weight of 595.83 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 164844441
• Molecular Formula: C33H47N4O4S+
• Molecular Weight: 595.83 g/mol
• Exact Mass: 595.33
• IUPAC Name: 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol
• SMILES: OCCN(CCO)CCCCN1/C(=C\c2cc[n+](CCCCN(CCO)CCO)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C33H47N4O4S/c38-23-19-34(20-24-39)14-5-7-16-36-18-13-28(29-9-1-2-10-30(29)36)27-33-37(31-11-3-4-12-32(31)42-33)17-8-6-15-35(21-25-40)22-26-41/h1-4,9-13,18,27,38-41H,5-8,14-17,19-26H2/q+1
• InChIKey: MXILMICQHIRRDQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 94.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.83
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol (CID 164844441) is 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCCCN1/C(=C\c2cc[n+](CCCCN(CCO)CCO)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol?

The InChIKey is MXILMICQHIRRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N4O4S/c38-23-19-34(20-24-39)14-5-7-16-36-18-13-28(29-9-1-2-10-30(29)36)27-33-37(31-11-3-4-12-32(31)42-33)17-8-6-15-35(21-25-40)22-26-41/h1-4,9-13,18,27,38-41H,5-8,14-17,19-26H2/q+1.

What are the key properties of 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol?

2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 595.83 g/mol, XLogP of 3.17, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 164844441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).