4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

C38H62N2O8S2 — CID 14785903

IUPAC4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
SMILESCCCCCCCCCCCCCCCNC(=O)OCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H54N2O5S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32-31(35)38-25-28-23-29(36-24-28)26-37-30(34)18-15-14-17-20-33-21-22-39-27-33;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,27-29H,2-20,23-26H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZJKINSLLPOYHF-UHFFFAOYSA-N
MW739.05 g/mol
LogP8.26
Rot. Bonds25

About 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate (PubChem CID 14785903) has the molecular formula C38H62N2O8S2 and a molecular weight of 739.05 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
PubChem CID14785903
Molecular FormulaC38H62N2O8S2
Molecular Weight739.05 g/mol
Exact Mass738.39
IUPAC Name4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
SMILESCCCCCCCCCCCCCCCNC(=O)OCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H54N2O5S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32-31(35)38-25-28-23-29(36-24-28)26-37-30(34)18-15-14-17-20-33-21-22-39-27-33;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,27-29H,2-20,23-26H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZJKINSLLPOYHF-UHFFFAOYSA-N
XLogP8.26
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304
4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
CID 88515816
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
CID 88528117
3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54059373
(4-tetradecyloxolan-2-yl)methyl N-[5-(2H-1,3-thiazol-3-yl)pentyl]carbamate
CID 56992851
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
CID 19983385
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
CID 14786019

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The IUPAC name of 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate (CID 14785903) is 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The canonical SMILES for 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate is CCCCCCCCCCCCCCCNC(=O)OCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
The InChIKey is UZJKINSLLPOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O5S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32-31(35)38-25-28-23-29(36-24-28)26-37-30(34)18-15-14-17-20-33-21-22-39-27-33;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,27-29H,2-20,23-26H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate?
4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate has a molecular weight of 739.05 g/mol, XLogP of 8.26, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate is sourced from PubChem (CID 14785903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).