2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate

C15H22N5O4S+ — CID 163430492

IUPAC2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
SMILESCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2[nH]cc[n+]2C)c(C)c1
InChIInChI=1S/C15H21N5O4S/c1-4-20(9-10-24-25(21,22)23)13-5-6-14(12(2)11-13)17-18-15-16-7-8-19(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/p+1/b18-17+
InChIKeyAQBNEQDOHSAPTM-ISLYRVAYSA-O
MW368.44 g/mol
LogP2.21
Rot. Bonds8

About 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate

2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate (PubChem CID 163430492) has the molecular formula C15H22N5O4S+ and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
PubChem CID163430492
Molecular FormulaC15H22N5O4S+
Molecular Weight368.44 g/mol
Exact Mass368.14
IUPAC Name2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
SMILESCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2[nH]cc[n+]2C)c(C)c1
InChIInChI=1S/C15H21N5O4S/c1-4-20(9-10-24-25(21,22)23)13-5-6-14(12(2)11-13)17-18-15-16-7-8-19(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/p+1/b18-17+
InChIKeyAQBNEQDOHSAPTM-ISLYRVAYSA-O
XLogP2.21
TPSA111.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
CID 162055077
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
CID 58601758
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
CID 88819342
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 59180987
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
CID 59207801
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
CID 152909800

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate?
The IUPAC name of 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate (CID 163430492) is 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate is CCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2[nH]cc[n+]2C)c(C)c1.
What is the InChIKey of 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate?
The InChIKey is AQBNEQDOHSAPTM-ISLYRVAYSA-O. The full InChI is InChI=1S/C15H21N5O4S/c1-4-20(9-10-24-25(21,22)23)13-5-6-14(12(2)11-13)17-18-15-16-7-8-19(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/p+1/b18-17+.
What are the key properties of 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate?
2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate has a molecular weight of 368.44 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate is sourced from PubChem (CID 163430492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).