azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium

C26H50N3O3S+ — CID 174816789

IUPACazane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.N.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H42N.C7H5NO3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h5-19H2,1-4H3;1-4H,(H,8,9);1H3/q+1;;
InChIKeyWCIBHJLYNBNVEU-UHFFFAOYSA-N
MW484.77 g/mol
LogP6.45
Rot. Bonds15

About azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium

azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium (PubChem CID 174816789) has the molecular formula C26H50N3O3S+ and a molecular weight of 484.77 g/mol. Its IUPAC name is azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Nameazane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium
PubChem CID174816789
Molecular FormulaC26H50N3O3S+
Molecular Weight484.77 g/mol
Exact Mass484.36
IUPAC Nameazane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.N.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H42N.C7H5NO3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h5-19H2,1-4H3;1-4H,(H,8,9);1H3/q+1;;
InChIKeyWCIBHJLYNBNVEU-UHFFFAOYSA-N
XLogP6.45
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium
CID 174858042
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995

Frequently Asked Questions

What is the IUPAC name of azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium?
The IUPAC name of azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium (CID 174816789) is azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium.
What is the SMILES notation for azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium?
The canonical SMILES for azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C.N.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium?
The InChIKey is WCIBHJLYNBNVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C7H5NO3S.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h5-19H2,1-4H3;1-4H,(H,8,9);1H3/q+1;;.
What are the key properties of azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium?
azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium has a molecular weight of 484.77 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium is sourced from PubChem (CID 174816789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).