[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate

C43H77NO6S — CID 88678779

IUPAC[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate
SMILESCCCCCCCC(=O)C(CCCCCCCCCCC[NH3+])(C(=O)CCCCCCC)C(=O)CCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H69NO3.C7H8O3S/c1-4-7-10-18-23-28-33(38)36(34(39)29-24-19-11-8-5-2,35(40)30-25-20-12-9-6-3)31-26-21-16-14-13-15-17-22-27-32-37;1-6-2-4-7(5-3-6)11(8,9)10/h4-32,37H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyCQRPUNAPEGQWNW-UHFFFAOYSA-N
MW736.16 g/mol
LogP10.80
Rot. Bonds33

About [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate

[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate (PubChem CID 88678779) has the molecular formula C43H77NO6S and a molecular weight of 736.16 g/mol. Its IUPAC name is [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate
PubChem CID88678779
Molecular FormulaC43H77NO6S
Molecular Weight736.16 g/mol
Exact Mass735.55
IUPAC Name[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate
SMILESCCCCCCCC(=O)C(CCCCCCCCCCC[NH3+])(C(=O)CCCCCCC)C(=O)CCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H69NO3.C7H8O3S/c1-4-7-10-18-23-28-33(38)36(34(39)29-24-19-11-8-5-2,35(40)30-25-20-12-9-6-3)31-26-21-16-14-13-15-17-22-27-32-37;1-6-2-4-7(5-3-6)11(8,9)10/h4-32,37H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyCQRPUNAPEGQWNW-UHFFFAOYSA-N
XLogP10.80
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
3-chloro-2-methyl-3-(4-methylphenyl)sulfonyldecan-4-one
CID 15647884
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
CID 86584292

Frequently Asked Questions

What is the IUPAC name of [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate (CID 88678779) is [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate is CCCCCCCC(=O)C(CCCCCCCCCCC[NH3+])(C(=O)CCCCCCC)C(=O)CCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate?
The InChIKey is CQRPUNAPEGQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO3.C7H8O3S/c1-4-7-10-18-23-28-33(38)36(34(39)29-24-19-11-8-5-2,35(40)30-25-20-12-9-6-3)31-26-21-16-14-13-15-17-22-27-32-37;1-6-2-4-7(5-3-6)11(8,9)10/h4-32,37H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate?
[12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate has a molecular weight of 736.16 g/mol, XLogP of 10.80, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12,12-di(octanoyl)-13-oxoicosyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 88678779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).