1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide

C27H36N2 — CID 11271730

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C27H36N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-16,18-21H,1-8H3
InChIKeyVYCIHDBIKGRENI-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.05
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide (PubChem CID 11271730) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide
PubChem CID11271730
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C27H36N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-16,18-21H,1-8H3
InChIKeyVYCIHDBIKGRENI-UHFFFAOYSA-N
XLogP7.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide (CID 11271730) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is VYCIHDBIKGRENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-16,18-21H,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 388.60 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 11271730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).