1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

C27H39N2+ — CID 2734919

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C27H39N2/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/h9-14,17-21H,15-16H2,1-8H3/q+1
InChIKeySCEZRJLZOZKPBC-UHFFFAOYSA-N
MW391.62 g/mol
LogP7.37
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (PubChem CID 2734919) has the molecular formula C27H39N2+ and a molecular weight of 391.62 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
PubChem CID2734919
Molecular FormulaC27H39N2+
Molecular Weight391.62 g/mol
Exact Mass391.31
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C27H39N2/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/h9-14,17-21H,15-16H2,1-8H3/q+1
InChIKeySCEZRJLZOZKPBC-UHFFFAOYSA-N
XLogP7.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 57.37
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

CID 44352155
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CID 99600
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CID 1247098
CID 1247098
CID 224464
CID 224464
CID 2734917
CID 2734917
CID 10883669
CID 10883669
CID 25102668
CID 25102668
CID 12296936
CID 12296936
CID 39455
CID 39455
CID 2734213
CID 2734213
CID 2734918
CID 2734918
CID 11123757
CID 11123757

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (CID 2734919) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is SCEZRJLZOZKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N2/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/h9-14,17-21H,15-16H2,1-8H3/q+1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 391.62 g/mol, XLogP of 7.37, 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-dihydroimidazol-1-ium is sourced from PubChem (CID 2734919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).