hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate

C22H41NO4S — CID 139956105

IUPAChexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCCO)CCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H34NO.C7H8O3S/c1-4-6-8-10-13-16(3,14-11-15-17)12-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h17H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBQIGOHQVFSMOGA-UHFFFAOYSA-M
MW415.64 g/mol
LogP4.49
Rot. Bonds13

About hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate

hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate (PubChem CID 139956105) has the molecular formula C22H41NO4S and a molecular weight of 415.64 g/mol. Its IUPAC name is hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namehexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
PubChem CID139956105
Molecular FormulaC22H41NO4S
Molecular Weight415.64 g/mol
Exact Mass415.28
IUPAC Namehexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCCO)CCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H34NO.C7H8O3S/c1-4-6-8-10-13-16(3,14-11-15-17)12-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h17H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBQIGOHQVFSMOGA-UHFFFAOYSA-M
XLogP4.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.64
LogP ≤ 54.49
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

4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511

Frequently Asked Questions

What is the IUPAC name of hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate?
The IUPAC name of hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate (CID 139956105) is hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate?
The canonical SMILES for hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate is CCCCCC[N+](C)(CCCO)CCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate?
The InChIKey is BQIGOHQVFSMOGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34NO.C7H8O3S/c1-4-6-8-10-13-16(3,14-11-15-17)12-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h17H,4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate?
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate has a molecular weight of 415.64 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139956105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).