(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium

C32H41N2+ — CID 122212305

IUPAC(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c(C[N+]2=CN(c3c(C(C)C)cccc3C(C)C)C[C@@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C32H41N2/c1-22(2)29-14-11-15-30(23(3)4)32(29)34-19-28(18-27-12-9-8-10-13-27)33(21-34)20-31-25(6)16-24(5)17-26(31)7/h8-17,21-23,28H,18-20H2,1-7H3/q+1/t28-/m0/s1
InChIKeyAHVHQDZCOWVEGM-NDEPHWFRSA-N
MW453.69 g/mol
LogP7.53
Rot. Bonds7

About (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium

(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium (PubChem CID 122212305) has the molecular formula C32H41N2+ and a molecular weight of 453.69 g/mol. Its IUPAC name is (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
PubChem CID122212305
Molecular FormulaC32H41N2+
Molecular Weight453.69 g/mol
Exact Mass453.33
IUPAC Name(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c(C[N+]2=CN(c3c(C(C)C)cccc3C(C)C)C[C@@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C32H41N2/c1-22(2)29-14-11-15-30(23(3)4)32(29)34-19-28(18-27-12-9-8-10-13-27)33(21-34)20-31-25(6)16-24(5)17-26(31)7/h8-17,21-23,28H,18-20H2,1-7H3/q+1/t28-/m0/s1
InChIKeyAHVHQDZCOWVEGM-NDEPHWFRSA-N
XLogP7.53
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 57.53
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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Related Compounds

2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
CID 57326649
2-deuterio-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-2H-imidazole
CID 175777360
(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine
CID 102432198
4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 159633968
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
CID 102348192
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine
CID 173075150
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
N-[2,6-di(propan-2-yl)phenyl]-2-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]acetamide
CID 171378161
1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
CID 42643997
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 53235785

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The IUPAC name of (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium (CID 122212305) is (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The canonical SMILES for (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium is Cc1cc(C)c(C[N+]2=CN(c3c(C(C)C)cccc3C(C)C)C[C@@H]2Cc2ccccc2)c(C)c1.
What is the InChIKey of (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The InChIKey is AHVHQDZCOWVEGM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H41N2/c1-22(2)29-14-11-15-30(23(3)4)32(29)34-19-28(18-27-12-9-8-10-13-27)33(21-34)20-31-25(6)16-24(5)17-26(31)7/h8-17,21-23,28H,18-20H2,1-7H3/q+1/t28-/m0/s1.
What are the key properties of (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium has a molecular weight of 453.69 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 122212305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).