11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid

C29H35N2O2S+ — CID 124635360

About 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid

11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid (PubChem CID 124635360) has the molecular formula C29H35N2O2S+ and a molecular weight of 475.68 g/mol. Its IUPAC name is 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
• PubChem CID: 124635360
• Molecular Formula: C29H35N2O2S+
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.24
• IUPAC Name: 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
• SMILES: CN1/C(=C/c2cc[n+](CCCCCCCCCCC(=O)O)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C29H34N2O2S/c1-30-26-16-11-12-17-27(26)34-28(30)22-23-19-21-31(25-15-10-9-14-24(23)25)20-13-7-5-3-2-4-6-8-18-29(32)33/h9-12,14-17,19,21-22H,2-8,13,18,20H2,1H3/p+1
• InChIKey: USLOTDZXULVUBP-UHFFFAOYSA-O
• XLogP: 7.26
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid?

The IUPAC name of 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid (CID 124635360) is 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid.

What is the SMILES notation for 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid?

The canonical SMILES for 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid is CN1/C(=C/c2cc[n+](CCCCCCCCCCC(=O)O)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid?

The InChIKey is USLOTDZXULVUBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O2S/c1-30-26-16-11-12-17-27(26)34-28(30)22-23-19-21-31(25-15-10-9-14-24(23)25)20-13-7-5-3-2-4-6-8-18-29(32)33/h9-12,14-17,19,21-22H,2-8,13,18,20H2,1H3/p+1.

What are the key properties of 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid?

11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid has a molecular weight of 475.68 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid is sourced from PubChem (CID 124635360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).