bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate

C22H34N4O6S — CID 21412880

IUPACbis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate
SMILESCCN(c1ccc(NOS(=O)(=O)ONc2ccc(N(CC)C(C)O)cc2C)c(C)c1)C(C)O
InChIInChI=1S/C22H34N4O6S/c1-7-25(17(5)27)19-9-11-21(15(3)13-19)23-31-33(29,30)32-24-22-12-10-20(14-16(22)4)26(8-2)18(6)28/h9-14,17-18,23-24,27-28H,7-8H2,1-6H3
InChIKeyQTJFXXVYVAJZIW-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.26
Rot. Bonds12

About bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate

bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate (PubChem CID 21412880) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate.

Molecular Properties

Compound Namebis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate
PubChem CID21412880
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Namebis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate
SMILESCCN(c1ccc(NOS(=O)(=O)ONc2ccc(N(CC)C(C)O)cc2C)c(C)c1)C(C)O
InChIInChI=1S/C22H34N4O6S/c1-7-25(17(5)27)19-9-11-21(15(3)13-19)23-31-33(29,30)32-24-22-12-10-20(14-16(22)4)26(8-2)18(6)28/h9-14,17-18,23-24,27-28H,7-8H2,1-6H3
InChIKeyQTJFXXVYVAJZIW-UHFFFAOYSA-N
XLogP3.26
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-N-ethyl-3-methylanilino)ethanol;sulfuric acid
CID 22245549
4-[ethyl(1-hydroxyethyl)amino]-2-methylphenol
CID 22755151
1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]ethanol
CID 67255066
1-(4-amino-N,3-diethylanilino)ethanol
CID 70408787
4-[ethyl(propan-2-yl)amino]-2-methylbenzaldehyde
CID 62134905
1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride
CID 139984333
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfurous acid
CID 70415241
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
CID 88739196
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzenesulfonamide
CID 3535359
2-N-(3,4-dimethylphenyl)-2-N-ethylpropane-1,2-diamine
CID 82021074
ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
CID 138532691

Frequently Asked Questions

What is the IUPAC name of bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate?
The IUPAC name of bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate (CID 21412880) is bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate.
What is the SMILES notation for bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate?
The canonical SMILES for bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate is CCN(c1ccc(NOS(=O)(=O)ONc2ccc(N(CC)C(C)O)cc2C)c(C)c1)C(C)O.
What is the InChIKey of bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate?
The InChIKey is QTJFXXVYVAJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-7-25(17(5)27)19-9-11-21(15(3)13-19)23-31-33(29,30)32-24-22-12-10-20(14-16(22)4)26(8-2)18(6)28/h9-14,17-18,23-24,27-28H,7-8H2,1-6H3.
What are the key properties of bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate?
bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate has a molecular weight of 482.60 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate is sourced from PubChem (CID 21412880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).