hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate

C46H90N2O3S — CID 174379486

IUPAChexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCNC(CC)[N+](C)(C)CCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C39H83N2.C7H8O3S/c1-6-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-40-39(8-3)41(4,5)38-36-34-32-30-28-26-22-20-18-16-14-12-10-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h39-40H,6-38H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWCRRWXSPQCXIBO-UHFFFAOYSA-M
MW751.30 g/mol
LogP14.03
Rot. Bonds36

About hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate

hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate (PubChem CID 174379486) has the molecular formula C46H90N2O3S and a molecular weight of 751.30 g/mol. Its IUPAC name is hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namehexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate
PubChem CID174379486
Molecular FormulaC46H90N2O3S
Molecular Weight751.30 g/mol
Exact Mass750.67
IUPAC Namehexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCNC(CC)[N+](C)(C)CCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C39H83N2.C7H8O3S/c1-6-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-40-39(8-3)41(4,5)38-36-34-32-30-28-26-22-20-18-16-14-12-10-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h39-40H,6-38H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWCRRWXSPQCXIBO-UHFFFAOYSA-M
XLogP14.03
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.30
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
CID 21125209
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
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
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate (CID 174379486) is hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCNC(CC)[N+](C)(C)CCCCCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate?
The InChIKey is WCRRWXSPQCXIBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H83N2.C7H8O3S/c1-6-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-40-39(8-3)41(4,5)38-36-34-32-30-28-26-22-20-18-16-14-12-10-7-2;1-6-2-4-7(5-3-6)11(8,9)10/h39-40H,6-38H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate?
hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate has a molecular weight of 751.30 g/mol, XLogP of 14.03, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[1-(octadecylamino)propyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 174379486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).