4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate

C26H43N2O3S+ — CID 102528700

IUPAC4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1=C[NH+](Cc2ccc(S(=O)(=O)[O-])cc2)C=C1
InChIInChI=1S/C26H42N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(24-27)23-25-16-18-26(19-17-25)32(29,30)31/h16-19,21-22,24H,2-15,20,23H2,1H3/p+1
InChIKeyABPBPUKBQYFAMV-UHFFFAOYSA-O
MW463.71 g/mol
LogP4.98
Rot. Bonds18

About 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate

4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate (PubChem CID 102528700) has the molecular formula C26H43N2O3S+ and a molecular weight of 463.71 g/mol. Its IUPAC name is 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate.

Molecular Properties

Compound Name4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate
PubChem CID102528700
Molecular FormulaC26H43N2O3S+
Molecular Weight463.71 g/mol
Exact Mass463.30
IUPAC Name4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1=C[NH+](Cc2ccc(S(=O)(=O)[O-])cc2)C=C1
InChIInChI=1S/C26H42N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(24-27)23-25-16-18-26(19-17-25)32(29,30)31/h16-19,21-22,24H,2-15,20,23H2,1H3/p+1
InChIKeyABPBPUKBQYFAMV-UHFFFAOYSA-O
XLogP4.98
TPSA64.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.71
LogP ≤ 54.98
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate 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

4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate?
The IUPAC name of 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate (CID 102528700) is 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate.
What is the SMILES notation for 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate?
The canonical SMILES for 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate is CCCCCCCCCCCCCCCC[N+]1=C[NH+](Cc2ccc(S(=O)(=O)[O-])cc2)C=C1.
What is the InChIKey of 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate?
The InChIKey is ABPBPUKBQYFAMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H42N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(24-27)23-25-16-18-26(19-17-25)32(29,30)31/h16-19,21-22,24H,2-15,20,23H2,1H3/p+1.
What are the key properties of 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate?
4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate has a molecular weight of 463.71 g/mol, XLogP of 4.98, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hexadecyl-1H-imidazole-1,3-diium-1-yl)methyl]benzenesulfonate is sourced from PubChem (CID 102528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).