3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium

C7H13N2+ — CID 91185648

IUPAC3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC=C(C)[N+]1=CNCC1
InChIInChI=1S/C7H12N2/c1-3-7(2)9-5-4-8-6-9/h3,6H,4-5H2,1-2H3/p+1
InChIKeyVCPVJUQCKQQDPD-UHFFFAOYSA-O
MW125.19 g/mol
LogP0.55
Rot. Bonds1

About 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium

3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 91185648) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID91185648
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC=C(C)[N+]1=CNCC1
InChIInChI=1S/C7H12N2/c1-3-7(2)9-5-4-8-6-9/h3,6H,4-5H2,1-2H3/p+1
InChIKeyVCPVJUQCKQQDPD-UHFFFAOYSA-O
XLogP0.55
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium (CID 91185648) is 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium is CC=C(C)[N+]1=CNCC1.
What is the InChIKey of 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is VCPVJUQCKQQDPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2/c1-3-7(2)9-5-4-8-6-9/h3,6H,4-5H2,1-2H3/p+1.
What are the key properties of 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 125.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 91185648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).