2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium

C32H37N2O+ — CID 132992065

IUPAC2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCCO/C=C\C(c1ccccc1)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C
InChIInChI=1S/C32H37N2O/c1-8-35-17-14-29(28-12-10-9-11-13-28)32-33(30-24(4)18-22(2)19-25(30)5)15-16-34(32)31-26(6)20-23(3)21-27(31)7/h9-21,29H,8H2,1-7H3/q+1/b17-14-
InChIKeyGHOUJQLEIKLDMS-VKAVYKQESA-N
MW465.66 g/mol
LogP7.29
Rot. Bonds7

About 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium

2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (PubChem CID 132992065) has the molecular formula C32H37N2O+ and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
PubChem CID132992065
Molecular FormulaC32H37N2O+
Molecular Weight465.66 g/mol
Exact Mass465.29
IUPAC Name2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCCO/C=C\C(c1ccccc1)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C
InChIInChI=1S/C32H37N2O/c1-8-35-17-14-29(28-12-10-9-11-13-28)32-33(30-24(4)18-22(2)19-25(30)5)15-16-34(32)31-26(6)20-23(3)21-27(31)7/h9-21,29H,8H2,1-7H3/q+1/b17-14-
InChIKeyGHOUJQLEIKLDMS-VKAVYKQESA-N
XLogP7.29
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
CID 102349812
1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium
CID 132596566
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
CID 155316522
disilver;bis(dichloromethane);gold(1+);bis(N-phenyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-carboximidothioate);tetrakis(trifluoromethanesulfonate)
CID 139156648
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide
CID 155316521
5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine
CID 58798097
1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride
CID 54577259
2-phenyl-1-(2,4,6-trimethylphenyl)pyrrole
CID 101477910
carbanide;bis((5Z)-cycloocta-1,5-diene);bis(2,2-dimethyl-4-(2,4,6-trimethylphenyl)-4-aza-1,7-diazoniatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9,11-pentaene)
CID 162275379
2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide
CID 139191294
(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The IUPAC name of 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (CID 132992065) is 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.
What is the SMILES notation for 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The canonical SMILES for 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium is CCO/C=C\C(c1ccccc1)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The InChIKey is GHOUJQLEIKLDMS-VKAVYKQESA-N. The full InChI is InChI=1S/C32H37N2O/c1-8-35-17-14-29(28-12-10-9-11-13-28)32-33(30-24(4)18-22(2)19-25(30)5)15-16-34(32)31-26(6)20-23(3)21-27(31)7/h9-21,29H,8H2,1-7H3/q+1/b17-14-.
What are the key properties of 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium has a molecular weight of 465.66 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium is sourced from PubChem (CID 132992065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).