(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate

C39H69NO8S — CID 19983385

IUPAC(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[N+]2(C)CCOCC2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H62NO5.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-37-29-30(38-32)28-36-31(34)21-18-17-20-23-33(2)24-26-35-27-25-33;1-6-2-4-7(5-3-6)11(8,9)10/h30,32H,3-29H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIIQYZEIJZNQXDU-UHFFFAOYSA-M
MW712.05 g/mol
LogP8.47
Rot. Bonds25

About (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate (PubChem CID 19983385) has the molecular formula C39H69NO8S and a molecular weight of 712.05 g/mol. Its IUPAC name is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
PubChem CID19983385
Molecular FormulaC39H69NO8S
Molecular Weight712.05 g/mol
Exact Mass711.47
IUPAC Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[N+]2(C)CCOCC2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H62NO5.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-37-29-30(38-32)28-36-31(34)21-18-17-20-23-33(2)24-26-35-27-25-33;1-6-2-4-7(5-3-6)11(8,9)10/h30,32H,3-29H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIIQYZEIJZNQXDU-UHFFFAOYSA-M
XLogP8.47
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 58.47
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_2', '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
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
CID 88528117
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
CID 135319428
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
CID 135319427
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
CID 14611282
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718

Frequently Asked Questions

What is the IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate?
The IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate (CID 19983385) is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate.
What is the SMILES notation for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate?
The canonical SMILES for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[N+]2(C)CCOCC2)O1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate?
The InChIKey is IIQYZEIJZNQXDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H62NO5.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-37-29-30(38-32)28-36-31(34)21-18-17-20-23-33(2)24-26-35-27-25-33;1-6-2-4-7(5-3-6)11(8,9)10/h30,32H,3-29H2,1-2H3;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 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate?
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate has a molecular weight of 712.05 g/mol, XLogP of 8.47, 25 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 6-(4-methylmorpholin-4-ium-4-yl)hexanoate;4-methylbenzenesulfonate is sourced from PubChem (CID 19983385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).