N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride

C26H34ClN10O4S3+ — CID 160979759

IUPACN,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride
SMILESCN(C)c1ccc(/N=N/c2scn[n+]2C)cc1.CN(CCC#N)c1ccc(/N=N/c2scc[n+]2C)cc1.CS(=O)(=O)OO.[Cl-]
InChIInChI=1S/C14H16N5S.C11H14N5S.CH4O4S.ClH/c1-18(9-3-8-15)13-6-4-12(5-7-13)16-17-14-19(2)10-11-20-14;1-15(2)10-6-4-9(5-7-10)13-14-11-16(3)12-8-17-11;1-6(3,4)5-2;/h4-7,10-11H,3,9H2,1-2H3;4-8H,1-3H3;2H,1H3;1H/q2*+1;;/p-1
InChIKeyMMSLAWXUMKPMEL-UHFFFAOYSA-M
MW682.28 g/mol
LogP2.23
Rot. Bonds9

About N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride

N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride (PubChem CID 160979759) has the molecular formula C26H34ClN10O4S3+ and a molecular weight of 682.28 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride
PubChem CID160979759
Molecular FormulaC26H34ClN10O4S3+
Molecular Weight682.28 g/mol
Exact Mass681.16
IUPAC NameN,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride
SMILESCN(C)c1ccc(/N=N/c2scn[n+]2C)cc1.CN(CCC#N)c1ccc(/N=N/c2scc[n+]2C)cc1.CS(=O)(=O)OO.[Cl-]
InChIInChI=1S/C14H16N5S.C11H14N5S.CH4O4S.ClH/c1-18(9-3-8-15)13-6-4-12(5-7-13)16-17-14-19(2)10-11-20-14;1-15(2)10-6-4-9(5-7-10)13-14-11-16(3)12-8-17-11;1-6(3,4)5-2;/h4-7,10-11H,3,9H2,1-2H3;4-8H,1-3H3;2H,1H3;1H/q2*+1;;/p-1
InChIKeyMMSLAWXUMKPMEL-UHFFFAOYSA-M
XLogP2.23
TPSA163.96 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride?
The IUPAC name of N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride (CID 160979759) is N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride.
What is the SMILES notation for N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride?
The canonical SMILES for N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride is CN(C)c1ccc(/N=N/c2scn[n+]2C)cc1.CN(CCC#N)c1ccc(/N=N/c2scc[n+]2C)cc1.CS(=O)(=O)OO.[Cl-].
What is the InChIKey of N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride?
The InChIKey is MMSLAWXUMKPMEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N5S.C11H14N5S.CH4O4S.ClH/c1-18(9-3-8-15)13-6-4-12(5-7-13)16-17-14-19(2)10-11-20-14;1-15(2)10-6-4-9(5-7-10)13-14-11-16(3)12-8-17-11;1-6(3,4)5-2;/h4-7,10-11H,3,9H2,1-2H3;4-8H,1-3H3;2H,1H3;1H/q2*+1;;/p-1.
What are the key properties of N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride?
N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride has a molecular weight of 682.28 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-methyl-1,3,4-thiadiazol-3-ium-2-yl)diazenyl]aniline;methanesulfonoperoxoic acid;3-[N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;chloride is sourced from PubChem (CID 160979759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).