(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate

C39H65NO7S2 — CID 19983304

IUPAC(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H58NO4S.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h25-26,29-30,32H,2-24,27-28H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXJSGCGJIPJFWFG-UHFFFAOYSA-M
MW724.08 g/mol
LogP9.82
Rot. Bonds27

About (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate (PubChem CID 19983304) has the molecular formula C39H65NO7S2 and a molecular weight of 724.08 g/mol. Its IUPAC name is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
PubChem CID19983304
Molecular FormulaC39H65NO7S2
Molecular Weight724.08 g/mol
Exact Mass723.42
IUPAC Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H58NO4S.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h25-26,29-30,32H,2-24,27-28H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXJSGCGJIPJFWFG-UHFFFAOYSA-M
XLogP9.82
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.08
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
CID 88528117
4-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 14785903
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
CID 19983385
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
CID 14611282
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395

Frequently Asked Questions

What is the IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate?
The IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate (CID 19983304) is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate.
What is the SMILES notation for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate?
The canonical SMILES for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate?
The InChIKey is XJSGCGJIPJFWFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H58NO4S.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h25-26,29-30,32H,2-24,27-28H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate?
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate has a molecular weight of 724.08 g/mol, XLogP of 9.82, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate is sourced from PubChem (CID 19983304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).