bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride

C21H27ClN2O5S3 — CID 140501776

IUPACbis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
SMILESCC(=O)C[n+]1ccsc1.CC(=O)C[n+]1ccsc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Cl-]
InChIInChI=1S/C9H12O3S.2C6H8NOS.ClH/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;2*1-6(8)4-7-2-3-9-5-7;/h4-5H,1-3H3,(H,10,11,12);2*2-3,5H,4H2,1H3;1H/q;2*+1;/p-2
InChIKeyHZLHBUYAXDHRAN-UHFFFAOYSA-L
MW519.11 g/mol
LogP-0.23
Rot. Bonds5

About bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride

bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride (PubChem CID 140501776) has the molecular formula C21H27ClN2O5S3 and a molecular weight of 519.11 g/mol. Its IUPAC name is bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride.

Molecular Properties

Compound Namebis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
PubChem CID140501776
Molecular FormulaC21H27ClN2O5S3
Molecular Weight519.11 g/mol
Exact Mass518.08
IUPAC Namebis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
SMILESCC(=O)C[n+]1ccsc1.CC(=O)C[n+]1ccsc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Cl-]
InChIInChI=1S/C9H12O3S.2C6H8NOS.ClH/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;2*1-6(8)4-7-2-3-9-5-7;/h4-5H,1-3H3,(H,10,11,12);2*2-3,5H,4H2,1H3;1H/q;2*+1;/p-2
InChIKeyHZLHBUYAXDHRAN-UHFFFAOYSA-L
XLogP-0.23
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.11
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride?
The IUPAC name of bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride (CID 140501776) is bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride.
What is the SMILES notation for bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride?
The canonical SMILES for bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride is CC(=O)C[n+]1ccsc1.CC(=O)C[n+]1ccsc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Cl-].
What is the InChIKey of bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride?
The InChIKey is HZLHBUYAXDHRAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12O3S.2C6H8NOS.ClH/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;2*1-6(8)4-7-2-3-9-5-7;/h4-5H,1-3H3,(H,10,11,12);2*2-3,5H,4H2,1H3;1H/q;2*+1;/p-2.
What are the key properties of bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride?
bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride has a molecular weight of 519.11 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride is sourced from PubChem (CID 140501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).