(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide

C16H27I2N3O — CID 12604357

IUPAC(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
SMILESC[n+]1ccc(/C=N/OCC[N+]2(C)CCCCCC2)cc1.[I-].[I-]
InChIInChI=1S/C16H27N3O.2HI/c1-18-9-7-16(8-10-18)15-17-20-14-13-19(2)11-5-3-4-6-12-19;;/h7-10,15H,3-6,11-14H2,1-2H3;2*1H/q+2;;/p-2/b17-15+;;
InChIKeyAVLGOYKENCVGEX-UVVJDXDRSA-L
MW531.22 g/mol
LogP-4.11
Rot. Bonds5

About (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide

(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide (PubChem CID 12604357) has the molecular formula C16H27I2N3O and a molecular weight of 531.22 g/mol. Its IUPAC name is (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide.

Molecular Properties

Compound Name(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
PubChem CID12604357
Molecular FormulaC16H27I2N3O
Molecular Weight531.22 g/mol
Exact Mass531.02
IUPAC Name(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
SMILESC[n+]1ccc(/C=N/OCC[N+]2(C)CCCCCC2)cc1.[I-].[I-]
InChIInChI=1S/C16H27N3O.2HI/c1-18-9-7-16(8-10-18)15-17-20-14-13-19(2)11-5-3-4-6-12-19;;/h7-10,15H,3-6,11-14H2,1-2H3;2*1H/q+2;;/p-2/b17-15+;;
InChIKeyAVLGOYKENCVGEX-UVVJDXDRSA-L
XLogP-4.11
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.22
LogP ≤ 5-4.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide?
The IUPAC name of (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide (CID 12604357) is (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide.
What is the SMILES notation for (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide?
The canonical SMILES for (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide is C[n+]1ccc(/C=N/OCC[N+]2(C)CCCCCC2)cc1.[I-].[I-].
What is the InChIKey of (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide?
The InChIKey is AVLGOYKENCVGEX-UVVJDXDRSA-L. The full InChI is InChI=1S/C16H27N3O.2HI/c1-18-9-7-16(8-10-18)15-17-20-14-13-19(2)11-5-3-4-6-12-19;;/h7-10,15H,3-6,11-14H2,1-2H3;2*1H/q+2;;/p-2/b17-15+;;.
What are the key properties of (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide?
(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide has a molecular weight of 531.22 g/mol, XLogP of -4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide is sourced from PubChem (CID 12604357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).