[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate

C43H65NO7S — CID 88528117

IUPAC[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2cccc3ccccc32)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H58NO4.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-40-31-33(41-36)30-39-35(38)26-17-16-21-28-37-29-22-24-32-23-19-20-25-34(32)37;1-6-2-4-7(5-3-6)11(8,9)10/h19-20,22-25,29,33,36H,2-18,21,26-28,30-31H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t33-,36-;/m1./s1
InChIKeyXHSPRABQPJEQCE-LGWLCBCNSA-M
MW740.06 g/mol
LogP10.13
Rot. Bonds25

About [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate

[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate (PubChem CID 88528117) has the molecular formula C43H65NO7S and a molecular weight of 740.06 g/mol. Its IUPAC name is [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
PubChem CID88528117
Molecular FormulaC43H65NO7S
Molecular Weight740.06 g/mol
Exact Mass739.45
IUPAC Name[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2cccc3ccccc32)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H58NO4.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-40-31-33(41-36)30-39-35(38)26-17-16-21-28-37-29-22-24-32-23-19-20-25-34(32)37;1-6-2-4-7(5-3-6)11(8,9)10/h19-20,22-25,29,33,36H,2-18,21,26-28,30-31H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t33-,36-;/m1./s1
InChIKeyXHSPRABQPJEQCE-LGWLCBCNSA-M
XLogP10.13
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.06
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 4-quinolin-1-ium-1-ylbutanoate chloride
CID 14611282
4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304
(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-[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-methylbenzenesulfonate;[4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 14785903
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
[1-(octadecylcarbamoyloxymethyl)cyclopentyl]methyl 5-quinolin-1-ium-1-ylpentanoate bromide
CID 21463427
[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528133

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate?
The IUPAC name of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate (CID 88528117) is [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2cccc3ccccc32)O1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate?
The InChIKey is XHSPRABQPJEQCE-LGWLCBCNSA-M. The full InChI is InChI=1S/C36H58NO4.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-40-31-33(41-36)30-39-35(38)26-17-16-21-28-37-29-22-24-32-23-19-20-25-34(32)37;1-6-2-4-7(5-3-6)11(8,9)10/h19-20,22-25,29,33,36H,2-18,21,26-28,30-31H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t33-,36-;/m1./s1.
What are the key properties of [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate?
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate has a molecular weight of 740.06 g/mol, XLogP of 10.13, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-quinolin-1-ium-1-ylhexanoate;4-methylbenzenesulfonate is sourced from PubChem (CID 88528117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).