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

C31H42N4+2 — CID 78198751

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1
InChIInChI=1S/C31H42N4/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8/h9-18,20-25H,19H2,1-8H3/q+2
InChIKeyAXMWOOXCRDRNDZ-UHFFFAOYSA-N
MW470.71 g/mol
LogP6.84
Rot. Bonds8

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium (PubChem CID 78198751) has the molecular formula C31H42N4+2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium
PubChem CID78198751
Molecular FormulaC31H42N4+2
Molecular Weight470.71 g/mol
Exact Mass470.34
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1
InChIInChI=1S/C31H42N4/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8/h9-18,20-25H,19H2,1-8H3/q+2
InChIKeyAXMWOOXCRDRNDZ-UHFFFAOYSA-N
XLogP6.84
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium (CID 78198751) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium?
The InChIKey is AXMWOOXCRDRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8/h9-18,20-25H,19H2,1-8H3/q+2.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium has a molecular weight of 470.71 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium is sourced from PubChem (CID 78198751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).