4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate

C16H22N4O3S2 — CID 87597603

About 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 87597603) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 87597603
• Molecular Formula: C16H22N4O3S2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.11
• IUPAC Name: 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
• SMILES: Cc1sc(=NN=Cc2ccc[n+](CCCCS(=O)(=O)[O-])c2)n(C)c1C
• InChI: InChI=1S/C16H22N4O3S2/c1-13-14(2)24-16(19(13)3)18-17-11-15-7-6-9-20(12-15)8-4-5-10-25(21,22)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3
• InChIKey: YRIQFZWIYQTBEB-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 87597603) is 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is Cc1sc(=NN=Cc2ccc[n+](CCCCS(=O)(=O)[O-])c2)n(C)c1C.

What is the InChIKey of 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is YRIQFZWIYQTBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-13-14(2)24-16(19(13)3)18-17-11-15-7-6-9-20(12-15)8-4-5-10-25(21,22)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3.

What are the key properties of 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?

4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 382.51 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 87597603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).