4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate

C29H54ClNO3S — CID 139954858

IUPAC4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](CCCCCl)(CCCCCC)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H47ClN.C7H8O3S/c1-4-7-10-14-19-24(22-17-13-18-23,20-15-11-8-5-2)21-16-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJIBYATUBBYJDAJ-UHFFFAOYSA-M
MW532.28 g/mol
LogP8.46
Rot. Bonds20

About 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate

4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate (PubChem CID 139954858) has the molecular formula C29H54ClNO3S and a molecular weight of 532.28 g/mol. Its IUPAC name is 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
PubChem CID139954858
Molecular FormulaC29H54ClNO3S
Molecular Weight532.28 g/mol
Exact Mass531.35
IUPAC Name4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](CCCCCl)(CCCCCC)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H47ClN.C7H8O3S/c1-4-7-10-14-19-24(22-17-13-18-23,20-15-11-8-5-2)21-16-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJIBYATUBBYJDAJ-UHFFFAOYSA-M
XLogP8.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
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
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate (CID 139954858) is 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate is CCCCCC[N+](CCCCCl)(CCCCCC)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate?
The InChIKey is JIBYATUBBYJDAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H47ClN.C7H8O3S/c1-4-7-10-14-19-24(22-17-13-18-23,20-15-11-8-5-2)21-16-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate?
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate has a molecular weight of 532.28 g/mol, XLogP of 8.46, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139954858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).