(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium

C29H35N2+ — CID 139182742

IUPAC(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)[C@H](c3ccccc3)C2(C)C)c(C)c1
InChIInChI=1S/C29H35N2/c1-19-14-21(3)26(22(4)15-19)30-18-31(27-23(5)16-20(2)17-24(27)6)29(7,8)28(30)25-12-10-9-11-13-25/h9-18,28H,1-8H3/q+1/t28-/m1/s1
InChIKeyNRZRZXHFGFMPOU-MUUNZHRXSA-N
MW411.61 g/mol
LogP7.25
Rot. Bonds3

About (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium

(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium (PubChem CID 139182742) has the molecular formula C29H35N2+ and a molecular weight of 411.61 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
PubChem CID139182742
Molecular FormulaC29H35N2+
Molecular Weight411.61 g/mol
Exact Mass411.28
IUPAC Name(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)[C@H](c3ccccc3)C2(C)C)c(C)c1
InChIInChI=1S/C29H35N2/c1-19-14-21(3)26(22(4)15-19)30-18-31(27-23(5)16-20(2)17-24(27)6)29(7,8)28(30)25-12-10-9-11-13-25/h9-18,28H,1-8H3/q+1/t28-/m1/s1
InChIKeyNRZRZXHFGFMPOU-MUUNZHRXSA-N
XLogP7.25
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
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 (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium?
The IUPAC name of (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium (CID 139182742) is (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium.
What is the SMILES notation for (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium?
The canonical SMILES for (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium is Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)[C@H](c3ccccc3)C2(C)C)c(C)c1.
What is the InChIKey of (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium?
The InChIKey is NRZRZXHFGFMPOU-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H35N2/c1-19-14-21(3)26(22(4)15-19)30-18-31(27-23(5)16-20(2)17-24(27)6)29(7,8)28(30)25-12-10-9-11-13-25/h9-18,28H,1-8H3/q+1/t28-/m1/s1.
What are the key properties of (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium?
(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium has a molecular weight of 411.61 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium is sourced from PubChem (CID 139182742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).