carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate

C13H18N6O4S — CID 160623124

IUPACcarbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
SMILESCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ncn(C)n2)cc1.[CH3+]
InChIInChI=1S/C12H16N6O4S.CH3/c1-17(7-8-22-23(19,20)21)11-5-3-10(4-6-11)14-15-12-13-9-18(2)16-12;/h3-6,9H,7-8H2,1-2H3,(H,19,20,21);1H3/q;+1/p-1/b15-14+;
InChIKeyRGYMTJOIINAHJI-WPDLWGESSA-M
MW354.39 g/mol
LogP1.59
Rot. Bonds7

About carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate

carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate (PubChem CID 160623124) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate.

Molecular Properties

Compound Namecarbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
PubChem CID160623124
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Namecarbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
SMILESCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ncn(C)n2)cc1.[CH3+]
InChIInChI=1S/C12H16N6O4S.CH3/c1-17(7-8-22-23(19,20)21)11-5-3-10(4-6-11)14-15-12-13-9-18(2)16-12;/h3-6,9H,7-8H2,1-2H3,(H,19,20,21);1H3/q;+1/p-1/b15-14+;
InChIKeyRGYMTJOIINAHJI-WPDLWGESSA-M
XLogP1.59
TPSA125.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
CID 148712656
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate
CID 130422834
N-methyl-N-[2-[2-[2-[N-methyl-4-[(3-methyl-2H-1,3-thiazol-2-yl)diazenyl]anilino]ethoxy]ethoxy]ethyl]-4-[(3-methyl-2H-1,3-thiazol-2-yl)diazenyl]aniline
CID 121371926
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
CID 140655740
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
CID 142226495
2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol
CID 91103667
2-[2-[2-[2-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]ethanol
CID 122208894
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359

Frequently Asked Questions

What is the IUPAC name of carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate?
The IUPAC name of carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate (CID 160623124) is carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate.
What is the SMILES notation for carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate?
The canonical SMILES for carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate is CN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ncn(C)n2)cc1.[CH3+].
What is the InChIKey of carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate?
The InChIKey is RGYMTJOIINAHJI-WPDLWGESSA-M. The full InChI is InChI=1S/C12H16N6O4S.CH3/c1-17(7-8-22-23(19,20)21)11-5-3-10(4-6-11)14-15-12-13-9-18(2)16-12;/h3-6,9H,7-8H2,1-2H3,(H,19,20,21);1H3/q;+1/p-1/b15-14+;.
What are the key properties of carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate?
carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate has a molecular weight of 354.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate is sourced from PubChem (CID 160623124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).