1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium

C28H43N2O3S+ — CID 174858042

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H38N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4H,(H,8,9)/q+1;
InChIKeyDQYAWGYRXQBLRC-UHFFFAOYSA-N
MW487.73 g/mol
LogP6.57
Rot. Bonds15

About 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium

1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium (PubChem CID 174858042) has the molecular formula C28H43N2O3S+ and a molecular weight of 487.73 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium
PubChem CID174858042
Molecular FormulaC28H43N2O3S+
Molecular Weight487.73 g/mol
Exact Mass487.30
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H38N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4H,(H,8,9)/q+1;
InChIKeyDQYAWGYRXQBLRC-UHFFFAOYSA-N
XLogP6.57
TPSA67.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium (CID 174858042) is 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium?
The InChIKey is DQYAWGYRXQBLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4H,(H,8,9)/q+1;.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium?
1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium has a molecular weight of 487.73 g/mol, XLogP of 6.57, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 174858042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).