bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate

C56H94N2O4S2+2 — CID 101110761

IUPACbis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCC[n+]1csc(CCOC(=O)c2ccc(C(=O)OCCc3sc[n+](CCCCCCCCCCCCCCCCCC)c3C)cc2)c1C
InChIInChI=1S/C56H94N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-57-47-63-53(49(57)3)41-45-61-55(59)51-37-39-52(40-38-51)56(60)62-46-42-54-50(4)58(48-64-54)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,47-48H,5-36,41-46H2,1-4H3/q+2
InChIKeyOLHAVISHFSZGGB-UHFFFAOYSA-N
MW923.51 g/mol
LogP16.32
Rot. Bonds42

About bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate

bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate (PubChem CID 101110761) has the molecular formula C56H94N2O4S2+2 and a molecular weight of 923.51 g/mol. Its IUPAC name is bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
PubChem CID101110761
Molecular FormulaC56H94N2O4S2+2
Molecular Weight923.51 g/mol
Exact Mass922.66
IUPAC Namebis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCC[n+]1csc(CCOC(=O)c2ccc(C(=O)OCCc3sc[n+](CCCCCCCCCCCCCCCCCC)c3C)cc2)c1C
InChIInChI=1S/C56H94N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-57-47-63-53(49(57)3)41-45-61-55(59)51-37-39-52(40-38-51)56(60)62-46-42-54-50(4)58(48-64-54)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,47-48H,5-36,41-46H2,1-4H3/q+2
InChIKeyOLHAVISHFSZGGB-UHFFFAOYSA-N
XLogP16.32
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.51
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 10032494
triacontyl 4-methylbenzoate
CID 151561667
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate (CID 101110761) is bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCCCCC[n+]1csc(CCOC(=O)c2ccc(C(=O)OCCc3sc[n+](CCCCCCCCCCCCCCCCCC)c3C)cc2)c1C.
What is the InChIKey of bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate?
The InChIKey is OLHAVISHFSZGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-57-47-63-53(49(57)3)41-45-61-55(59)51-37-39-52(40-38-51)56(60)62-46-42-54-50(4)58(48-64-54)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,47-48H,5-36,41-46H2,1-4H3/q+2.
What are the key properties of bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate?
bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 923.51 g/mol, XLogP of 16.32, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 101110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).