2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium

C20H33N5OS+2 — CID 23109763

IUPAC2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium
SMILESCCN(CC[N+](C)(C)CC(C)O)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C20H33N5OS/c1-7-24(10-12-25(5,6)15-17(3)26)18-8-9-19(16(2)14-18)21-22-20-23(4)11-13-27-20/h8-9,11,13-14,17,26H,7,10,12,15H2,1-6H3/q+2
InChIKeyOVQCGRHRJIPMCS-UHFFFAOYSA-N
MW391.59 g/mol
LogP3.58
Rot. Bonds9

About 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium

2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium (PubChem CID 23109763) has the molecular formula C20H33N5OS+2 and a molecular weight of 391.59 g/mol. Its IUPAC name is 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Name2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium
PubChem CID23109763
Molecular FormulaC20H33N5OS+2
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC Name2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium
SMILESCCN(CC[N+](C)(C)CC(C)O)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C20H33N5OS/c1-7-24(10-12-25(5,6)15-17(3)26)18-8-9-19(16(2)14-18)21-22-20-23(4)11-13-27-20/h8-9,11,13-14,17,26H,7,10,12,15H2,1-6H3/q+2
InChIKeyOVQCGRHRJIPMCS-UHFFFAOYSA-N
XLogP3.58
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2-[ethyl[3-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]amino]-
CID 108061
1,2-Propanediol, 3-(ethyl(3-methyl-4-((5-nitro-2-thiazolyl)azo)phenyl)amino)-
CID 112153
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, methyl sulfate (1:1)
CID 172727
2,2'-(3-Methyl-4-(5-nitrothiazol-2-ylazo)phenylimino)bisethanol
CID 175361
1-Chloro-3-(ethyl(3-methyl-4-((5-nitrothiazol-2-yl)azo)phenyl)amino)propan-2-ol
CID 116713
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, chloride (1:1)
CID 175172
Benzenamine, N,N-diethyl-3-methyl-4-(2-thiazolylazo)-
CID 116815
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 172728
N,N-dibutyl-3-methyl-4-(1,3-thiazol-2-yldiazenyl)aniline
CID 20650793
N,N,2-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 22957516
5-(Dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile
CID 22959958
2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium
CID 23109760

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium?
The IUPAC name of 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium (CID 23109763) is 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium is CCN(CC[N+](C)(C)CC(C)O)c1ccc(/N=N/c2scc[n+]2C)c(C)c1.
What is the InChIKey of 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium?
The InChIKey is OVQCGRHRJIPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS/c1-7-24(10-12-25(5,6)15-17(3)26)18-8-9-19(16(2)14-18)21-22-20-23(4)11-13-27-20/h8-9,11,13-14,17,26H,7,10,12,15H2,1-6H3/q+2.
What are the key properties of 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium?
2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium has a molecular weight of 391.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-(2-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 23109763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).