4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate

C36H68ClNO3S — CID 139956376

IUPAC4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H61ClN.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-23-27-31(3,29-25-22-26-30)28-24-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-29H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFJCNLQSNHGUFAC-UHFFFAOYSA-M
MW630.46 g/mol
LogP11.19
Rot. Bonds27

About 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate

4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate (PubChem CID 139956376) has the molecular formula C36H68ClNO3S and a molecular weight of 630.46 g/mol. Its IUPAC name is 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
PubChem CID139956376
Molecular FormulaC36H68ClNO3S
Molecular Weight630.46 g/mol
Exact Mass629.46
IUPAC Name4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H61ClN.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-23-27-31(3,29-25-22-26-30)28-24-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-29H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFJCNLQSNHGUFAC-UHFFFAOYSA-M
XLogP11.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.46
LogP ≤ 511.19
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-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
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
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate?
The IUPAC name of 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate (CID 139956376) is 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate is CCCCCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate?
The InChIKey is FJCNLQSNHGUFAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H61ClN.C7H8O3S/c1-4-6-8-10-12-14-16-18-20-23-27-31(3,29-25-22-26-30)28-24-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-29H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate?
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate has a molecular weight of 630.46 g/mol, XLogP of 11.19, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139956376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).