(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide

C5H14BN2+ — CID 164682811

IUPAC(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide
SMILES[BH3-]C1[NH+](C)C=C[NH+]1C
InChIInChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+2
InChIKeyYYABNDBFFJTAMW-UHFFFAOYSA-P
MW112.99 g/mol
LogP-3.85
Rot. Bonds

About (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide

(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide (PubChem CID 164682811) has the molecular formula C5H14BN2+ and a molecular weight of 112.99 g/mol. Its IUPAC name is (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide.

Molecular Properties

Compound Name(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide
PubChem CID164682811
Molecular FormulaC5H14BN2+
Molecular Weight112.99 g/mol
Exact Mass113.12
IUPAC Name(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide
SMILES[BH3-]C1[NH+](C)C=C[NH+]1C
InChIInChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+2
InChIKeyYYABNDBFFJTAMW-UHFFFAOYSA-P
XLogP-3.85
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.99
LogP ≤ 5-3.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide?
The IUPAC name of (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide (CID 164682811) is (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide.
What is the SMILES notation for (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide?
The canonical SMILES for (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide is [BH3-]C1[NH+](C)C=C[NH+]1C.
What is the InChIKey of (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide?
The InChIKey is YYABNDBFFJTAMW-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H12BN2/c1-7-3-4-8(2)5(7)6/h3-5H,1-2,6H3/q-1/p+2.
What are the key properties of (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide?
(1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide has a molecular weight of 112.99 g/mol, XLogP of -3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,3-dihydro-1H-imidazole-1,3-diium-2-yl)boranuide is sourced from PubChem (CID 164682811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).