1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid

C11H18N2O6S2 — CID 88655563

IUPAC1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-4-13(9-5-6-10(12)8(2)7-9)11(3,20(14,15)16)21(17,18)19/h5-7H,4,12H2,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyHILROVLYQJBBKJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.85
Rot. Bonds5

About 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid

1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid (PubChem CID 88655563) has the molecular formula C11H18N2O6S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid.

Molecular Properties

Compound Name1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid
PubChem CID88655563
Molecular FormulaC11H18N2O6S2
Molecular Weight338.41 g/mol
Exact Mass338.06
IUPAC Name1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid
SMILESCCN(c1ccc(N)c(C)c1)C(C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-4-13(9-5-6-10(12)8(2)7-9)11(3,20(14,15)16)21(17,18)19/h5-7H,4,12H2,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyHILROVLYQJBBKJ-UHFFFAOYSA-N
XLogP0.85
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid?
The IUPAC name of 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid (CID 88655563) is 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid.
What is the SMILES notation for 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid?
The canonical SMILES for 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid is CCN(c1ccc(N)c(C)c1)C(C)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid?
The InChIKey is HILROVLYQJBBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S2/c1-4-13(9-5-6-10(12)8(2)7-9)11(3,20(14,15)16)21(17,18)19/h5-7H,4,12H2,1-3H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid?
1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid has a molecular weight of 338.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-N-ethyl-3-methylanilino)ethane-1,1-disulfonic acid is sourced from PubChem (CID 88655563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).