(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium

C27H31N2+ — CID 56834307

IUPAC(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)C[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C27H31N2/c1-18-12-20(3)26(21(4)13-18)28-16-25(24-10-8-7-9-11-24)29(17-28)27-22(5)14-19(2)15-23(27)6/h7-15,17,25H,16H2,1-6H3/q+1/t25-/m1/s1
InChIKeyTWEAQSYNKPNXGC-RUZDIDTESA-N
MW383.56 g/mol
LogP6.47
Rot. Bonds3

About (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium

(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium (PubChem CID 56834307) has the molecular formula C27H31N2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium
PubChem CID56834307
Molecular FormulaC27H31N2+
Molecular Weight383.56 g/mol
Exact Mass383.25
IUPAC Name(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)C[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C27H31N2/c1-18-12-20(3)26(21(4)13-18)28-16-25(24-10-8-7-9-11-24)29(17-28)27-22(5)14-19(2)15-23(27)6/h7-15,17,25H,16H2,1-6H3/q+1/t25-/m1/s1
InChIKeyTWEAQSYNKPNXGC-RUZDIDTESA-N
XLogP6.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 56.47
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 (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium (CID 56834307) is (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium is Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)C[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is TWEAQSYNKPNXGC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N2/c1-18-12-20(3)26(21(4)13-18)28-16-25(24-10-8-7-9-11-24)29(17-28)27-22(5)14-19(2)15-23(27)6/h7-15,17,25H,16H2,1-6H3/q+1/t25-/m1/s1.
What are the key properties of (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium?
(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 383.56 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 56834307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).