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

C13H26N3+ — CID 71464104

IUPAC(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium
SMILESCC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2
InChIInChI=1S/C13H25N3/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)/p+1/t9-,10-/m1/s1
InChIKeyNHPAGFYCHIPMCC-NXEZZACHSA-O
MW224.37 g/mol
LogP1.39
Rot. Bonds

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

(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium (PubChem CID 71464104) has the molecular formula C13H26N3+ and a molecular weight of 224.37 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.

Molecular Properties

Compound Name(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium
PubChem CID71464104
Molecular FormulaC13H26N3+
Molecular Weight224.37 g/mol
Exact Mass224.21
IUPAC Name(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium
SMILESCC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2
InChIInChI=1S/C13H25N3/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)/p+1/t9-,10-/m1/s1
InChIKeyNHPAGFYCHIPMCC-NXEZZACHSA-O
XLogP1.39
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium (CID 71464104) is (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium.
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?
The canonical SMILES for (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium is CC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2.
What is the InChIKey of (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium?
The InChIKey is NHPAGFYCHIPMCC-NXEZZACHSA-O. The full InChI is InChI=1S/C13H25N3/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)/p+1/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?
(2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium has a molecular weight of 224.37 g/mol, XLogP of 1.39, 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 is sourced from PubChem (CID 71464104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).