6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid

C22H27N2O2S+ — CID 170996894

IUPAC6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCc1cc(/C=C2/Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)O
InChIInChI=1S/C22H26N2O2S/c1-16-13-18(14-17(2)24(16)12-8-4-5-11-22(25)26)15-21-23(3)19-9-6-7-10-20(19)27-21/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3/p+1
InChIKeySYCQWDVNPZFAEV-UHFFFAOYSA-O
MW383.54 g/mol
LogP4.78
Rot. Bonds7

About 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid

6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 170996894) has the molecular formula C22H27N2O2S+ and a molecular weight of 383.54 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID170996894
Molecular FormulaC22H27N2O2S+
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Name6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCc1cc(/C=C2/Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)O
InChIInChI=1S/C22H26N2O2S/c1-16-13-18(14-17(2)24(16)12-8-4-5-11-22(25)26)15-21-23(3)19-9-6-7-10-20(19)27-21/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3/p+1
InChIKeySYCQWDVNPZFAEV-UHFFFAOYSA-O
XLogP4.78
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
CID 101129968
N-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
CID 101129973
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 162659327
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
CID 2315425

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid (CID 170996894) is 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid is Cc1cc(/C=C2/Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)O.
What is the InChIKey of 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is SYCQWDVNPZFAEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O2S/c1-16-13-18(14-17(2)24(16)12-8-4-5-11-22(25)26)15-21-23(3)19-9-6-7-10-20(19)27-21/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3/p+1.
What are the key properties of 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 383.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 170996894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).