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

C27H39ClN2 — CID 170437977

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=C[NH+](c2c(C(C)C)cccc2C(C)C)C1.[Cl-]
InChIInChI=1S/C27H38N2.ClH/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,17H2,1-8H3;1H
InChIKeyBPPGPFOTTDXLDS-UHFFFAOYSA-N
MW427.08 g/mol
LogP3.65
Rot. Bonds6

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

1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride (PubChem CID 170437977) has the molecular formula C27H39ClN2 and a molecular weight of 427.08 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride
PubChem CID170437977
Molecular FormulaC27H39ClN2
Molecular Weight427.08 g/mol
Exact Mass426.28
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=C[NH+](c2c(C(C)C)cccc2C(C)C)C1.[Cl-]
InChIInChI=1S/C27H38N2.ClH/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,17H2,1-8H3;1H
InChIKeyBPPGPFOTTDXLDS-UHFFFAOYSA-N
XLogP3.65
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride (CID 170437977) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride is CC(C)c1cccc(C(C)C)c1N1C=C[NH+](c2c(C(C)C)cccc2C(C)C)C1.[Cl-].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is BPPGPFOTTDXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2.ClH/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,17H2,1-8H3;1H.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride?
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 427.08 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 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]-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 170437977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).