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

C27H39ClN2 — CID 2734918

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[Cl-]
InChIInChI=1S/C27H39N2.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;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1
InChIKeyLWPXTYZKAWSRIP-UHFFFAOYSA-M
MW427.08 g/mol
LogP4.38
Rot. Bonds6

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

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride (PubChem CID 2734918) 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]-4,5-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride
PubChem CID2734918
Molecular FormulaC27H39ClN2
Molecular Weight427.08 g/mol
Exact Mass426.28
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[Cl-]
InChIInChI=1S/C27H39N2.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;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1
InChIKeyLWPXTYZKAWSRIP-UHFFFAOYSA-M
XLogP4.38
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.08
LogP ≤ 54.38
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

3,4-Dihydro-6-(isopropyl)-3-(4-(isopropyl)phenyl)quinazoline
CID 99600
6-Methyl-3-(p-tolyl)-3,4-dihydroquinazoline
CID 224464
1,3-Bis(2,4,6-trimethylphenyl)imidazolinium Chloride
CID 2734917
1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
CID 10883669
Guanidine, (2-(N-methyl-2,6-xylidino)ethyl)-
CID 39455
1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate
CID 2734213
1,3-Dimesitylimidazol-2-ylidene
CID 11123757
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate
CID 11375006
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine
CID 12183212
Chloro(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)gold(I)
CID 53338759
Chloro[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I)
CID 86677033
N,N'-Bis(2,6-diisopropylphenyl)ethylenediamine
CID 5248041

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride (CID 2734918) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride is CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[Cl-].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride?
The InChIKey is LWPXTYZKAWSRIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H39N2.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;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium chloride has a molecular weight of 427.08 g/mol, XLogP of 4.38, 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 chloride is sourced from PubChem (CID 2734918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).