[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate

C32H58NO4S+ — CID 88527928

IUPAC[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
SMILESCCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCCCC[n+]2ccsc2)O1
InChIInChI=1S/C32H58NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32-36-28-30(37-32)27-35-31(34)22-19-16-15-18-21-24-33-25-26-38-29-33/h25-26,29-30,32H,2-24,27-28H2,1H3/q+1/t30-,32-/m0/s1
InChIKeyOCKBCARHJWUORB-CDZUIXILSA-N
MW552.89 g/mol
LogP8.92
Rot. Bonds26

About [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate

[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate (PubChem CID 88527928) has the molecular formula C32H58NO4S+ and a molecular weight of 552.89 g/mol. Its IUPAC name is [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate.

Molecular Properties

Compound Name[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
PubChem CID88527928
Molecular FormulaC32H58NO4S+
Molecular Weight552.89 g/mol
Exact Mass552.41
IUPAC Name[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
SMILESCCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCCCC[n+]2ccsc2)O1
InChIInChI=1S/C32H58NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32-36-28-30(37-32)27-35-31(34)22-19-16-15-18-21-24-33-25-26-38-29-33/h25-26,29-30,32H,2-24,27-28H2,1H3/q+1/t30-,32-/m0/s1
InChIKeyOCKBCARHJWUORB-CDZUIXILSA-N
XLogP8.92
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate?
The IUPAC name of [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate (CID 88527928) is [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate.
What is the SMILES notation for [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate?
The canonical SMILES for [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate is CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCCCC[n+]2ccsc2)O1.
What is the InChIKey of [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate?
The InChIKey is OCKBCARHJWUORB-CDZUIXILSA-N. The full InChI is InChI=1S/C32H58NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32-36-28-30(37-32)27-35-31(34)22-19-16-15-18-21-24-33-25-26-38-29-33/h25-26,29-30,32H,2-24,27-28H2,1H3/q+1/t30-,32-/m0/s1.
What are the key properties of [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate?
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate has a molecular weight of 552.89 g/mol, XLogP of 8.92, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate is sourced from PubChem (CID 88527928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).