6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)

C60H112N2O6S2 — CID 21424511

IUPAC6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H98N2.2C7H8O3S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-46H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyGOVYJUVRTUNEFF-UHFFFAOYSA-L
MW1021.70 g/mol
LogP17.02
Rot. Bonds43

About 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)

6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate) (PubChem CID 21424511) has the molecular formula C60H112N2O6S2 and a molecular weight of 1021.70 g/mol. Its IUPAC name is 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
PubChem CID21424511
Molecular FormulaC60H112N2O6S2
Molecular Weight1021.70 g/mol
Exact Mass1020.80
IUPAC Name6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H98N2.2C7H8O3S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-46H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyGOVYJUVRTUNEFF-UHFFFAOYSA-L
XLogP17.02
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.70
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)?
The IUPAC name of 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate) (CID 21424511) is 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate) is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)?
The InChIKey is GOVYJUVRTUNEFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H98N2.2C7H8O3S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-46H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.
What are the key properties of 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)?
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate) has a molecular weight of 1021.70 g/mol, XLogP of 17.02, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21424511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).