2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium

C19H32N6+2 — CID 58601758

IUPAC2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2n(C)cc[n+]2C)c(C)c1
InChIInChI=1S/C19H32N6/c1-8-24(13-14-25(5,6)7)17-9-10-18(16(2)15-17)20-21-19-22(3)11-12-23(19)4/h9-12,15H,8,13-14H2,1-7H3/q+2
InChIKeyXMYSXIBSAZJTJU-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium

2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium (PubChem CID 58601758) has the molecular formula C19H32N6+2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
PubChem CID58601758
Molecular FormulaC19H32N6+2
Molecular Weight344.51 g/mol
Exact Mass344.27
IUPAC Name2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2n(C)cc[n+]2C)c(C)c1
InChIInChI=1S/C19H32N6/c1-8-24(13-14-25(5,6)7)17-9-10-18(16(2)15-17)20-21-19-22(3)11-12-23(19)4/h9-12,15H,8,13-14H2,1-7H3/q+2
InChIKeyXMYSXIBSAZJTJU-UHFFFAOYSA-N
XLogP3.11
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.11
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-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium (CID 58601758) is 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium is CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2n(C)cc[n+]2C)c(C)c1.
What is the InChIKey of 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium?
The InChIKey is XMYSXIBSAZJTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6/c1-8-24(13-14-25(5,6)7)17-9-10-18(16(2)15-17)20-21-19-22(3)11-12-23(19)4/h9-12,15H,8,13-14H2,1-7H3/q+2.
What are the key properties of 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium?
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium has a molecular weight of 344.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium is sourced from PubChem (CID 58601758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).