2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium

C8H16N5+ — CID 166858753

IUPAC2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium
SMILESCCCCN1CC[N+](C)=C1N=[N+]=[N-]
InChIInChI=1S/C8H16N5/c1-3-4-5-13-7-6-12(2)8(13)10-11-9/h3-7H2,1-2H3/q+1
InChIKeyRUHGLZQIYUGHNN-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.41
Rot. Bonds3

About 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium

2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium (PubChem CID 166858753) has the molecular formula C8H16N5+ and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium
PubChem CID166858753
Molecular FormulaC8H16N5+
Molecular Weight182.25 g/mol
Exact Mass182.14
IUPAC Name2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium
SMILESCCCCN1CC[N+](C)=C1N=[N+]=[N-]
InChIInChI=1S/C8H16N5/c1-3-4-5-13-7-6-12(2)8(13)10-11-9/h3-7H2,1-2H3/q+1
InChIKeyRUHGLZQIYUGHNN-UHFFFAOYSA-N
XLogP1.41
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.41
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-butyl-3-methyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium (CID 166858753) is 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium is CCCCN1CC[N+](C)=C1N=[N+]=[N-].
What is the InChIKey of 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium?
The InChIKey is RUHGLZQIYUGHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N5/c1-3-4-5-13-7-6-12(2)8(13)10-11-9/h3-7H2,1-2H3/q+1.
What are the key properties of 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium?
2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium has a molecular weight of 182.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-butyl-3-methyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 166858753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).