(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide

C13H26IN3 — CID 71464103

IUPAC(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide
SMILESCC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2.[I-]
InChIInChI=1S/C13H25N3.HI/c1-12(2,3)9-7-16-8-10(13(4,5)6)15-11(16)14-9;/h9-10H,7-8H2,1-6H3,(H,14,15);1H/t9-,10-;/m1./s1
InChIKeyWUQJZPODVWGKFI-DHTOPLTISA-N
MW351.28 g/mol
LogP-1.61
Rot. Bonds

About (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide

(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide (PubChem CID 71464103) has the molecular formula C13H26IN3 and a molecular weight of 351.28 g/mol. Its IUPAC name is (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide.

Molecular Properties

Compound Name(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide
PubChem CID71464103
Molecular FormulaC13H26IN3
Molecular Weight351.28 g/mol
Exact Mass351.12
IUPAC Name(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide
SMILESCC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2.[I-]
InChIInChI=1S/C13H25N3.HI/c1-12(2,3)9-7-16-8-10(13(4,5)6)15-11(16)14-9;/h9-10H,7-8H2,1-6H3,(H,14,15);1H/t9-,10-;/m1./s1
InChIKeyWUQJZPODVWGKFI-DHTOPLTISA-N
XLogP-1.61
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide?
The IUPAC name of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide (CID 71464103) is (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide.
What is the SMILES notation for (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide?
The canonical SMILES for (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide is CC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2.[I-].
What is the InChIKey of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide?
The InChIKey is WUQJZPODVWGKFI-DHTOPLTISA-N. The full InChI is InChI=1S/C13H25N3.HI/c1-12(2,3)9-7-16-8-10(13(4,5)6)15-11(16)14-9;/h9-10H,7-8H2,1-6H3,(H,14,15);1H/t9-,10-;/m1./s1.
What are the key properties of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide?
(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide has a molecular weight of 351.28 g/mol, XLogP of -1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide is sourced from PubChem (CID 71464103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).