1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride

C20H40ClN2OS+ — CID 173362381

IUPAC1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride
SMILESCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCSC1.Cl
InChIInChI=1S/C20H39N2OS.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-22(16-17-24-19-22)18-21-14-12-13-20(21)23;/h2-19H2,1H3;1H/q+1;
InChIKeyLWUJRRLQSFBYCD-UHFFFAOYSA-N
MW392.07 g/mol
LogP5.43
Rot. Bonds13

About 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride

1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 173362381) has the molecular formula C20H40ClN2OS+ and a molecular weight of 392.07 g/mol. Its IUPAC name is 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride
PubChem CID173362381
Molecular FormulaC20H40ClN2OS+
Molecular Weight392.07 g/mol
Exact Mass391.25
IUPAC Name1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride
SMILESCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCSC1.Cl
InChIInChI=1S/C20H39N2OS.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-22(16-17-24-19-22)18-21-14-12-13-20(21)23;/h2-19H2,1H3;1H/q+1;
InChIKeyLWUJRRLQSFBYCD-UHFFFAOYSA-N
XLogP5.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride (CID 173362381) is 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride is CCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCSC1.Cl.
What is the InChIKey of 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is LWUJRRLQSFBYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2OS.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-22(16-17-24-19-22)18-21-14-12-13-20(21)23;/h2-19H2,1H3;1H/q+1;.
What are the key properties of 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride?
1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 392.07 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 173362381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).