1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide

C29H40N2 — CID 134962713

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](-c2c(C(C)C)cccc2C(C)C)[c-]n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H40N2/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-17-31(23(10)22(30)9)29-26(20(5)6)15-12-16-27(29)21(7)8/h11-16,18-21H,1-10H3
InChIKeyQQXCIKBWNKVJGR-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.66
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide (PubChem CID 134962713) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
PubChem CID134962713
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](-c2c(C(C)C)cccc2C(C)C)[c-]n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H40N2/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-17-31(23(10)22(30)9)29-26(20(5)6)15-12-16-27(29)21(7)8/h11-16,18-21H,1-10H3
InChIKeyQQXCIKBWNKVJGR-UHFFFAOYSA-N
XLogP7.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.66
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]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide (CID 134962713) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide is Cc1c(C)[n+](-c2c(C(C)C)cccc2C(C)C)[c-]n1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The InChIKey is QQXCIKBWNKVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-17-31(23(10)22(30)9)29-26(20(5)6)15-12-16-27(29)21(7)8/h11-16,18-21H,1-10H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide has a molecular weight of 416.65 g/mol, XLogP of 7.66, 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]-4,5-dimethyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 134962713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).