2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium

C9H18N5+ — CID 166963073

IUPAC2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
SMILESCC(C)N1CC[N+](C(C)C)=C1N=[N+]=[N-]
InChIInChI=1S/C9H18N5/c1-7(2)13-5-6-14(8(3)4)9(13)11-12-10/h7-8H,5-6H2,1-4H3/q+1
InChIKeyHSXHXDBHDVOQDY-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.80
Rot. Bonds2

About 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium

2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium (PubChem CID 166963073) has the molecular formula C9H18N5+ and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
PubChem CID166963073
Molecular FormulaC9H18N5+
Molecular Weight196.28 g/mol
Exact Mass196.16
IUPAC Name2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
SMILESCC(C)N1CC[N+](C(C)C)=C1N=[N+]=[N-]
InChIInChI=1S/C9H18N5/c1-7(2)13-5-6-14(8(3)4)9(13)11-12-10/h7-8H,5-6H2,1-4H3/q+1
InChIKeyHSXHXDBHDVOQDY-UHFFFAOYSA-N
XLogP1.80
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium (CID 166963073) is 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium is CC(C)N1CC[N+](C(C)C)=C1N=[N+]=[N-].
What is the InChIKey of 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The InChIKey is HSXHXDBHDVOQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N5/c1-7(2)13-5-6-14(8(3)4)9(13)11-12-10/h7-8H,5-6H2,1-4H3/q+1.
What are the key properties of 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium has a molecular weight of 196.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 166963073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).