amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate

C21H40N2O3S — CID 134983801

IUPACamino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
SMILESCCCC[N+](N)(CCCC)CCCC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C12H29N2.C9H12O3S/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-13H2,1-3H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyVDLGGXSAZHEYPO-UHFFFAOYSA-M
MW400.63 g/mol
LogP4.59
Rot. Bonds10

About amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate

amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate (PubChem CID 134983801) has the molecular formula C21H40N2O3S and a molecular weight of 400.63 g/mol. Its IUPAC name is amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Nameamino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
PubChem CID134983801
Molecular FormulaC21H40N2O3S
Molecular Weight400.63 g/mol
Exact Mass400.28
IUPAC Nameamino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
SMILESCCCC[N+](N)(CCCC)CCCC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C12H29N2.C9H12O3S/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-13H2,1-3H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyVDLGGXSAZHEYPO-UHFFFAOYSA-M
XLogP4.59
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
1,3-thiazole;2,4,6-trimethylbenzenesulfonate
CID 157407226
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884

Frequently Asked Questions

What is the IUPAC name of amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate (CID 134983801) is amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate is CCCC[N+](N)(CCCC)CCCC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate?
The InChIKey is VDLGGXSAZHEYPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H29N2.C9H12O3S/c1-4-7-10-14(13,11-8-5-2)12-9-6-3;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-13H2,1-3H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate?
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 400.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 134983801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).