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

C17H27N5S+2 — CID 23109760

IUPAC2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C17H27N5S/c1-6-21(11-13-22(3,4)5)16-9-7-15(8-10-16)18-19-17-20(2)12-14-23-17/h7-10,12,14H,6,11,13H2,1-5H3/q+2
InChIKeyCUJDUOGCIHGKAB-UHFFFAOYSA-N
MW333.51 g/mol
LogP3.52
Rot. Bonds7

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

2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium (PubChem CID 23109760) has the molecular formula C17H27N5S+2 and a molecular weight of 333.51 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium
PubChem CID23109760
Molecular FormulaC17H27N5S+2
Molecular Weight333.51 g/mol
Exact Mass333.20
IUPAC Name2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C17H27N5S/c1-6-21(11-13-22(3,4)5)16-9-7-15(8-10-16)18-19-17-20(2)12-14-23-17/h7-10,12,14H,6,11,13H2,1-5H3/q+2
InChIKeyCUJDUOGCIHGKAB-UHFFFAOYSA-N
XLogP3.52
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium?
The IUPAC name of 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium (CID 23109760) is 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium?
The canonical SMILES for 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium is CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium?
The InChIKey is CUJDUOGCIHGKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-6-21(11-13-22(3,4)5)16-9-7-15(8-10-16)18-19-17-20(2)12-14-23-17/h7-10,12,14H,6,11,13H2,1-5H3/q+2.
What are the key properties of 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium?
2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium has a molecular weight of 333.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl-trimethylazanium is sourced from PubChem (CID 23109760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).