N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid

C12H21NO3S — CID 71445382

IUPACN-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
SMILESCCN(C)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H13N/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-6(3)5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3
InChIKeyLDELZSZVJXFFIE-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.20
Rot. Bonds3

About N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid

N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid (PubChem CID 71445382) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
PubChem CID71445382
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
SMILESCCN(C)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H13N/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-6(3)5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3
InChIKeyLDELZSZVJXFFIE-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
CID 6330410
CID 6330410
N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
CID 90668256

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid (CID 71445382) is N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid is CCN(C)CC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid?
The InChIKey is LDELZSZVJXFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H13N/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-6(3)5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3.
What are the key properties of N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid?
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid has a molecular weight of 259.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71445382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).