4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol

C35H37N2O2S+ — CID 164844431

About 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol

4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol (PubChem CID 164844431) has the molecular formula C35H37N2O2S+ and a molecular weight of 549.76 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol
• PubChem CID: 164844431
• Molecular Formula: C35H37N2O2S+
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.26
• IUPAC Name: 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol
• SMILES: OCCCCN1/C(=C\C=C(\C=C\c2cc[n+](CCCCO)c3ccccc23)c2ccccc2)Sc2ccccc21
• InChI: InChI=1S/C35H37N2O2S/c38-26-10-8-23-36-25-22-30(31-14-4-5-15-32(31)36)19-18-29(28-12-2-1-3-13-28)20-21-35-37(24-9-11-27-39)33-16-6-7-17-34(33)40-35/h1-7,12-22,25,38-39H,8-11,23-24,26-27H2/q+1
• InChIKey: TZMBTKSRIMOFRV-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 47.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The IUPAC name of 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol (CID 164844431) is 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol.

What is the SMILES notation for 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The canonical SMILES for 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol is OCCCCN1/C(=C\C=C(\C=C\c2cc[n+](CCCCO)c3ccccc23)c2ccccc2)Sc2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The InChIKey is TZMBTKSRIMOFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2O2S/c38-26-10-8-23-36-25-22-30(31-14-4-5-15-32(31)36)19-18-29(28-12-2-1-3-13-28)20-21-35-37(24-9-11-27-39)33-16-6-7-17-34(33)40-35/h1-7,12-22,25,38-39H,8-11,23-24,26-27H2/q+1.

What are the key properties of 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol has a molecular weight of 549.76 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol is sourced from PubChem (CID 164844431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).