4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid

C13H27N3O3S+2 — CID 102355296

IUPAC4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid
SMILESCCCCCCC[n+]1c[n+](CCCCS(=O)(=O)O)c[nH]1
InChIInChI=1S/C13H25N3O3S/c1-2-3-4-5-6-10-16-13-15(12-14-16)9-7-8-11-20(17,18)19/h12-13H,2-11H2,1H3/p+2
InChIKeyTXKWDUJMUPSQII-UHFFFAOYSA-P
MW305.44 g/mol
LogP1.23
Rot. Bonds11

About 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid

4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid (PubChem CID 102355296) has the molecular formula C13H27N3O3S+2 and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid
PubChem CID102355296
Molecular FormulaC13H27N3O3S+2
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid
SMILESCCCCCCC[n+]1c[n+](CCCCS(=O)(=O)O)c[nH]1
InChIInChI=1S/C13H25N3O3S/c1-2-3-4-5-6-10-16-13-15(12-14-16)9-7-8-11-20(17,18)19/h12-13H,2-11H2,1H3/p+2
InChIKeyTXKWDUJMUPSQII-UHFFFAOYSA-P
XLogP1.23
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264

Frequently Asked Questions

What is the IUPAC name of 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid (CID 102355296) is 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid is CCCCCCC[n+]1c[n+](CCCCS(=O)(=O)O)c[nH]1.
What is the InChIKey of 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid?
The InChIKey is TXKWDUJMUPSQII-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H25N3O3S/c1-2-3-4-5-6-10-16-13-15(12-14-16)9-7-8-11-20(17,18)19/h12-13H,2-11H2,1H3/p+2.
What are the key properties of 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid?
4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid has a molecular weight of 305.44 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-heptyl-1H-1,2,4-triazole-2,4-diium-4-yl)butane-1-sulfonic acid is sourced from PubChem (CID 102355296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).