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

C28H36N8OS2+2 — CID 121364382

IUPACN-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCCN(CCOCCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C28H36N8OS2/c1-5-35(25-11-7-23(8-12-25)29-31-27-33(3)17-21-38-27)15-19-37-20-16-36(6-2)26-13-9-24(10-14-26)30-32-28-34(4)18-22-39-28/h7-14,17-18,21-22H,5-6,15-16,19-20H2,1-4H3/q+2
InChIKeyXHNHDIFDWCNVET-UHFFFAOYSA-N
MW564.79 g/mol
LogP6.66
Rot. Bonds14

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

N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 121364382) has the molecular formula C28H36N8OS2+2 and a molecular weight of 564.79 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID121364382
Molecular FormulaC28H36N8OS2+2
Molecular Weight564.79 g/mol
Exact Mass564.24
IUPAC NameN-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCCN(CCOCCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C28H36N8OS2/c1-5-35(25-11-7-23(8-12-25)29-31-27-33(3)17-21-38-27)15-19-37-20-16-36(6-2)26-13-9-24(10-14-26)30-32-28-34(4)18-22-39-28/h7-14,17-18,21-22H,5-6,15-16,19-20H2,1-4H3/q+2
InChIKeyXHNHDIFDWCNVET-UHFFFAOYSA-N
XLogP6.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 121364382) is N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is CCN(CCOCCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is XHNHDIFDWCNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8OS2/c1-5-35(25-11-7-23(8-12-25)29-31-27-33(3)17-21-38-27)15-19-37-20-16-36(6-2)26-13-9-24(10-14-26)30-32-28-34(4)18-22-39-28/h7-14,17-18,21-22H,5-6,15-16,19-20H2,1-4H3/q+2.
What are the key properties of N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 564.79 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 121364382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).