3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C23H26N3O3S2+ — CID 162051975

IUPAC3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESNCCC[n+]1ccc(C=C2Sc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C23H25N3O3S2/c24-12-5-13-25-15-11-18(19-7-1-2-8-20(19)25)17-23-26(14-6-16-31(27,28)29)21-9-3-4-10-22(21)30-23/h1-4,7-11,15,17H,5-6,12-14,16,24H2/p+1
InChIKeyYYQXWXCTMYWUAO-UHFFFAOYSA-O
MW456.61 g/mol
LogP3.66
Rot. Bonds8

About 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 162051975) has the molecular formula C23H26N3O3S2+ and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID162051975
Molecular FormulaC23H26N3O3S2+
Molecular Weight456.61 g/mol
Exact Mass456.14
IUPAC Name3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESNCCC[n+]1ccc(C=C2Sc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C23H25N3O3S2/c24-12-5-13-25-15-11-18(19-7-1-2-8-20(19)25)17-23-26(14-6-16-31(27,28)29)21-9-3-4-10-22(21)30-23/h1-4,7-11,15,17H,5-6,12-14,16,24H2/p+1
InChIKeyYYQXWXCTMYWUAO-UHFFFAOYSA-O
XLogP3.66
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6912501
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
3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832345
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
CID 101343305
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
N-(6-aminohexyl)-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide chloride
CID 155560771
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 162051975) is 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is NCCC[n+]1ccc(C=C2Sc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is YYQXWXCTMYWUAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3S2/c24-12-5-13-25-15-11-18(19-7-1-2-8-20(19)25)17-23-26(14-6-16-31(27,28)29)21-9-3-4-10-22(21)30-23/h1-4,7-11,15,17H,5-6,12-14,16,24H2/p+1.
What are the key properties of 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 456.61 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 162051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).