2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline

C97H131N12O17S4+3 — CID 158552247

IUPAC2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
SMILESCCN(CCOS(=O)(=O)O)c1cccc(C)c1.CCN(CCOS(=O)(=O)O)c1cccc(NC(C)=O)c1.CCN(CCOS(=O)(=O)O)c1ccccc1.CCN(CC[n+]1ccccc1)c1cccc(C)c1.CCN(CC[n+]1ccccc1)c1cccc(NC(C)=O)c1.CCN(CC[n+]1ccccc1)c1ccccc1.CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1
InChIInChI=1S/C17H21N3O.C16H21N2.C16H19NO3S.C15H19N2.C12H18N2O5S.C11H17NO4S.C10H15NO4S/c1-3-20(13-12-19-10-5-4-6-11-19)17-9-7-8-16(14-17)18-15(2)21;1-3-18(16-9-7-8-15(2)14-16)13-12-17-10-5-4-6-11-17;1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-17(15-9-5-3-6-10-15)14-13-16-11-7-4-8-12-16;1-3-14(7-8-19-20(16,17)18)12-6-4-5-11(9-12)13-10(2)15;1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-2-11(8-9-15-16(12,13)14)10-6-4-3-5-7-10/h4-11,14H,3,12-13H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3,(H,18,19,20);3-12H,2,13-14H2,1H3;4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17,18);4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3-7H,2,8-9H2,1H3,(H,12,13,14)/q;+1;;+1;;;/p+1
InChIKeyHPWBUUOTIVPLTB-UHFFFAOYSA-O
MW1865.45 g/mol
LogP15.30
Rot. Bonds40

About 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline

2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline (PubChem CID 158552247) has the molecular formula C97H131N12O17S4+3 and a molecular weight of 1865.45 g/mol. Its IUPAC name is 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline.

Molecular Properties

Compound Name2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
PubChem CID158552247
Molecular FormulaC97H131N12O17S4+3
Molecular Weight1865.45 g/mol
Exact Mass1863.86
IUPAC Name2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
SMILESCCN(CCOS(=O)(=O)O)c1cccc(C)c1.CCN(CCOS(=O)(=O)O)c1cccc(NC(C)=O)c1.CCN(CCOS(=O)(=O)O)c1ccccc1.CCN(CC[n+]1ccccc1)c1cccc(C)c1.CCN(CC[n+]1ccccc1)c1cccc(NC(C)=O)c1.CCN(CC[n+]1ccccc1)c1ccccc1.CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1
InChIInChI=1S/C17H21N3O.C16H21N2.C16H19NO3S.C15H19N2.C12H18N2O5S.C11H17NO4S.C10H15NO4S/c1-3-20(13-12-19-10-5-4-6-11-19)17-9-7-8-16(14-17)18-15(2)21;1-3-18(16-9-7-8-15(2)14-16)13-12-17-10-5-4-6-11-17;1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-17(15-9-5-3-6-10-15)14-13-16-11-7-4-8-12-16;1-3-14(7-8-19-20(16,17)18)12-6-4-5-11(9-12)13-10(2)15;1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-2-11(8-9-15-16(12,13)14)10-6-4-3-5-7-10/h4-11,14H,3,12-13H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3,(H,18,19,20);3-12H,2,13-14H2,1H3;4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17,18);4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3-7H,2,8-9H2,1H3,(H,12,13,14)/q;+1;;+1;;;/p+1
InChIKeyHPWBUUOTIVPLTB-UHFFFAOYSA-O
XLogP15.30
TPSA337.69 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.45
LogP ≤ 515.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline with MolForge

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Related Compounds

3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
N-[3-[[N-(2-hydroxyethyl)anilino]methyl]phenyl]acetamide
CID 71973103
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
CID 88819342
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
CID 162715247
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline?
The IUPAC name of 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline (CID 158552247) is 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline.
What is the SMILES notation for 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline?
The canonical SMILES for 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline is CCN(CCOS(=O)(=O)O)c1cccc(C)c1.CCN(CCOS(=O)(=O)O)c1cccc(NC(C)=O)c1.CCN(CCOS(=O)(=O)O)c1ccccc1.CCN(CC[n+]1ccccc1)c1cccc(C)c1.CCN(CC[n+]1ccccc1)c1cccc(NC(C)=O)c1.CCN(CC[n+]1ccccc1)c1ccccc1.CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1.
What is the InChIKey of 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline?
The InChIKey is HPWBUUOTIVPLTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O.C16H21N2.C16H19NO3S.C15H19N2.C12H18N2O5S.C11H17NO4S.C10H15NO4S/c1-3-20(13-12-19-10-5-4-6-11-19)17-9-7-8-16(14-17)18-15(2)21;1-3-18(16-9-7-8-15(2)14-16)13-12-17-10-5-4-6-11-17;1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-17(15-9-5-3-6-10-15)14-13-16-11-7-4-8-12-16;1-3-14(7-8-19-20(16,17)18)12-6-4-5-11(9-12)13-10(2)15;1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11;1-2-11(8-9-15-16(12,13)14)10-6-4-3-5-7-10/h4-11,14H,3,12-13H2,1-2H3;4-11,14H,3,12-13H2,1-2H3;4-11H,3,12H2,1-2H3,(H,18,19,20);3-12H,2,13-14H2,1H3;4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17,18);4-6,9H,3,7-8H2,1-2H3,(H,13,14,15);3-7H,2,8-9H2,1H3,(H,12,13,14)/q;+1;;+1;;;/p+1.
What are the key properties of 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline?
2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline has a molecular weight of 1865.45 g/mol, XLogP of 15.30, 40 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline is sourced from PubChem (CID 158552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).