bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium

C30H56N5+ — CID 102295426

IUPACbis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium
SMILESCc1c(C)n(CC(C)(C)C)c(=[N+]=c2n(CC(C)(C)C)c(C)c(C)n2CC(C)(C)C)n1CC(C)(C)C
InChIInChI=1S/C30H56N5/c1-21-22(2)33(18-28(8,9)10)25(32(21)17-27(5,6)7)31-26-34(19-29(11,12)13)23(3)24(4)35(26)20-30(14,15)16/h17-20H2,1-16H3/q+1
InChIKeyWTTZIHPWSZOJBK-UHFFFAOYSA-N
MW486.81 g/mol
LogP5.88
Rot. Bonds4

About bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium

bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium (PubChem CID 102295426) has the molecular formula C30H56N5+ and a molecular weight of 486.81 g/mol. Its IUPAC name is bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium.

Molecular Properties

Compound Namebis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium
PubChem CID102295426
Molecular FormulaC30H56N5+
Molecular Weight486.81 g/mol
Exact Mass486.45
IUPAC Namebis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium
SMILESCc1c(C)n(CC(C)(C)C)c(=[N+]=c2n(CC(C)(C)C)c(C)c(C)n2CC(C)(C)C)n1CC(C)(C)C
InChIInChI=1S/C30H56N5/c1-21-22(2)33(18-28(8,9)10)25(32(21)17-27(5,6)7)31-26-34(19-29(11,12)13)23(3)24(4)35(26)20-30(14,15)16/h17-20H2,1-16H3/q+1
InChIKeyWTTZIHPWSZOJBK-UHFFFAOYSA-N
XLogP5.88
TPSA33.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 55.88
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[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium?
The IUPAC name of bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium (CID 102295426) is bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium.
What is the SMILES notation for bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium?
The canonical SMILES for bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium is Cc1c(C)n(CC(C)(C)C)c(=[N+]=c2n(CC(C)(C)C)c(C)c(C)n2CC(C)(C)C)n1CC(C)(C)C.
What is the InChIKey of bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium?
The InChIKey is WTTZIHPWSZOJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N5/c1-21-22(2)33(18-28(8,9)10)25(32(21)17-27(5,6)7)31-26-34(19-29(11,12)13)23(3)24(4)35(26)20-30(14,15)16/h17-20H2,1-16H3/q+1.
What are the key properties of bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium?
bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium has a molecular weight of 486.81 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium is sourced from PubChem (CID 102295426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).