4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine

C38H77NS — CID 123351183

IUPAC4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine
SMILESCCCCCCC(CCCC)C1NC(C(CCCCC)CCCCCC)C(C(CCCCC)CCCCCC)S1
InChIInChI=1S/C38H77NS/c1-7-13-19-24-29-33(28-22-16-10-4)36-37(34(30-23-17-11-5)31-25-20-14-8-2)40-38(39-36)35(27-18-12-6)32-26-21-15-9-3/h33-39H,7-32H2,1-6H3
InChIKeyIMPZVYFMDBTZRZ-UHFFFAOYSA-N
MW580.11 g/mol
LogP13.50
Rot. Bonds29

About 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine

4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine (PubChem CID 123351183) has the molecular formula C38H77NS and a molecular weight of 580.11 g/mol. Its IUPAC name is 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine.

Molecular Properties

Compound Name4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine
PubChem CID123351183
Molecular FormulaC38H77NS
Molecular Weight580.11 g/mol
Exact Mass579.58
IUPAC Name4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine
SMILESCCCCCCC(CCCC)C1NC(C(CCCCC)CCCCCC)C(C(CCCCC)CCCCCC)S1
InChIInChI=1S/C38H77NS/c1-7-13-19-24-29-33(28-22-16-10-4)36-37(34(30-23-17-11-5)31-25-20-14-8-2)40-38(39-36)35(27-18-12-6)32-26-21-15-9-3/h33-39H,7-32H2,1-6H3
InChIKeyIMPZVYFMDBTZRZ-UHFFFAOYSA-N
XLogP13.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine?
The IUPAC name of 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine (CID 123351183) is 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine.
What is the SMILES notation for 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine?
The canonical SMILES for 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine is CCCCCCC(CCCC)C1NC(C(CCCCC)CCCCCC)C(C(CCCCC)CCCCCC)S1.
What is the InChIKey of 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine?
The InChIKey is IMPZVYFMDBTZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NS/c1-7-13-19-24-29-33(28-22-16-10-4)36-37(34(30-23-17-11-5)31-25-20-14-8-2)40-38(39-36)35(27-18-12-6)32-26-21-15-9-3/h33-39H,7-32H2,1-6H3.
What are the key properties of 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine?
4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine has a molecular weight of 580.11 g/mol, XLogP of 13.50, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(dodecan-6-yl)-2-undecan-5-yl-1,3-thiazolidine is sourced from PubChem (CID 123351183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).