3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide

C27H39N2+ — CID 159171271

IUPAC3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide
SMILESCC(C)C1=CCC=C(C(C)C)[C-]1[n+]1c[cH-][n+](C2=C(C(C)C)[CH+]C=CC2C(C)C)c1
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/h9,11-22H,10H2,1-8H3/q+1
InChIKeyRLPILRBYGHTZNP-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.84
Rot. Bonds6

About 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide

3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide (PubChem CID 159171271) has the molecular formula C27H39N2+ and a molecular weight of 391.62 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide
PubChem CID159171271
Molecular FormulaC27H39N2+
Molecular Weight391.62 g/mol
Exact Mass391.31
IUPAC Name3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide
SMILESCC(C)C1=CCC=C(C(C)C)[C-]1[n+]1c[cH-][n+](C2=C(C(C)C)[CH+]C=CC2C(C)C)c1
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/h9,11-22H,10H2,1-8H3/q+1
InChIKeyRLPILRBYGHTZNP-UHFFFAOYSA-N
XLogP5.84
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide?
The IUPAC name of 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide (CID 159171271) is 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide?
The canonical SMILES for 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide is CC(C)C1=CCC=C(C(C)C)[C-]1[n+]1c[cH-][n+](C2=C(C(C)C)[CH+]C=CC2C(C)C)c1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide?
The InChIKey is RLPILRBYGHTZNP-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/h9,11-22H,10H2,1-8H3/q+1.
What are the key properties of 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide?
3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide has a molecular weight of 391.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)cyclohexa-1,4-dien-1-yl]-1-[2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-yl]-4H-imidazole-1,3-diium-4-ide is sourced from PubChem (CID 159171271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).