bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium

C22H40N5+ — CID 102295424

IUPACbis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium
SMILESCc1c(C)n(C(C)C)c(=[N+]=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C22H40N5/c1-13(2)24-17(9)18(10)25(14(3)4)21(24)23-22-26(15(5)6)19(11)20(12)27(22)16(7)8/h13-16H,1-12H3/q+1
InChIKeyBDNQPFYANKUVSL-UHFFFAOYSA-N
MW374.60 g/mol
LogP4.02
Rot. Bonds4

About bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium

bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium (PubChem CID 102295424) has the molecular formula C22H40N5+ and a molecular weight of 374.60 g/mol. Its IUPAC name is bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium.

Molecular Properties

Compound Namebis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium
PubChem CID102295424
Molecular FormulaC22H40N5+
Molecular Weight374.60 g/mol
Exact Mass374.33
IUPAC Namebis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium
SMILESCc1c(C)n(C(C)C)c(=[N+]=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C
InChIInChI=1S/C22H40N5/c1-13(2)24-17(9)18(10)25(14(3)4)21(24)23-22-26(15(5)6)19(11)20(12)27(22)16(7)8/h13-16H,1-12H3/q+1
InChIKeyBDNQPFYANKUVSL-UHFFFAOYSA-N
XLogP4.02
TPSA33.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium?
The IUPAC name of bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium (CID 102295424) is bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium.
What is the SMILES notation for bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium?
The canonical SMILES for bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium is Cc1c(C)n(C(C)C)c(=[N+]=c2n(C(C)C)c(C)c(C)n2C(C)C)n1C(C)C.
What is the InChIKey of bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium?
The InChIKey is BDNQPFYANKUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N5/c1-13(2)24-17(9)18(10)25(14(3)4)21(24)23-22-26(15(5)6)19(11)20(12)27(22)16(7)8/h13-16H,1-12H3/q+1.
What are the key properties of bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium?
bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium has a molecular weight of 374.60 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium is sourced from PubChem (CID 102295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).