3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate

C27H54N2O4S — CID 71618364

IUPAC3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCCC(C(=O)N(CC)CC)C1
InChIInChI=1S/C27H54N2O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-29(23-19-24-34(31,32)33)22-18-20-26(25-29)27(30)28(5-2)6-3/h26H,4-25H2,1-3H3
InChIKeySPCARGDIIFSUML-UHFFFAOYSA-N
MW502.81 g/mol
LogP5.72
Rot. Bonds20

About 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate

3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 71618364) has the molecular formula C27H54N2O4S and a molecular weight of 502.81 g/mol. Its IUPAC name is 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate
PubChem CID71618364
Molecular FormulaC27H54N2O4S
Molecular Weight502.81 g/mol
Exact Mass502.38
IUPAC Name3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCCC(C(=O)N(CC)CC)C1
InChIInChI=1S/C27H54N2O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-29(23-19-24-34(31,32)33)22-18-20-26(25-29)27(30)28(5-2)6-3/h26H,4-25H2,1-3H3
InChIKeySPCARGDIIFSUML-UHFFFAOYSA-N
XLogP5.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate (CID 71618364) is 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate is CCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CCCC(C(=O)N(CC)CC)C1.
What is the InChIKey of 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is SPCARGDIIFSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-29(23-19-24-34(31,32)33)22-18-20-26(25-29)27(30)28(5-2)6-3/h26H,4-25H2,1-3H3.
What are the key properties of 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate?
3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 502.81 g/mol, XLogP of 5.72, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylcarbamoyl)-1-tetradecylpiperidin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 71618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).