3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate

C19H41NO3S — CID 87754557

IUPAC3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate
SMILESCCCCCCCCCCCC(CC)(CC)[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-7-8-9-10-11-12-13-14-16-19(5-2,6-3)20-17-15-18-24(21,22)23/h20H,4-18H2,1-3H3,(H,21,22,23)
InChIKeyFODJZNUGFRMJTC-UHFFFAOYSA-N
MW363.61 g/mol
LogP3.96
Rot. Bonds17

About 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate

3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate (PubChem CID 87754557) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate
PubChem CID87754557
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate
SMILESCCCCCCCCCCCC(CC)(CC)[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H41NO3S/c1-4-7-8-9-10-11-12-13-14-16-19(5-2,6-3)20-17-15-18-24(21,22)23/h20H,4-18H2,1-3H3,(H,21,22,23)
InChIKeyFODJZNUGFRMJTC-UHFFFAOYSA-N
XLogP3.96
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate (CID 87754557) is 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate is CCCCCCCCCCCC(CC)(CC)[NH2+]CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate?
The InChIKey is FODJZNUGFRMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-4-7-8-9-10-11-12-13-14-16-19(5-2,6-3)20-17-15-18-24(21,22)23/h20H,4-18H2,1-3H3,(H,21,22,23).
What are the key properties of 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate?
3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate has a molecular weight of 363.61 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyltetradecan-3-ylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 87754557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).