3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate

C46H90N2O3S — CID 174379484

IUPAC3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCN)CCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C39H83N2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-41(3,39-35-36-40)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-40H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCLIQQHAFPWCYRZ-UHFFFAOYSA-M
MW751.30 g/mol
LogP13.81
Rot. Bonds37

About 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate

3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate (PubChem CID 174379484) has the molecular formula C46H90N2O3S and a molecular weight of 751.30 g/mol. Its IUPAC name is 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
PubChem CID174379484
Molecular FormulaC46H90N2O3S
Molecular Weight751.30 g/mol
Exact Mass750.67
IUPAC Name3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCN)CCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C39H83N2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-41(3,39-35-36-40)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-40H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCLIQQHAFPWCYRZ-UHFFFAOYSA-M
XLogP13.81
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.30
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate?
The IUPAC name of 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate (CID 174379484) is 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(CCCN)CCCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate?
The InChIKey is CLIQQHAFPWCYRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H83N2.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-41(3,39-35-36-40)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-40H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate?
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate has a molecular weight of 751.30 g/mol, XLogP of 13.81, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 174379484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).