[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride

C31H35ClN4 — CID 174749807

IUPAC[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1ccn(-c2ccccc2CN)c1.[Cl-].c1ccc2ncccc2c1
InChIInChI=1S/C22H28N3.C9H7N.ClH/c1-16(2)19-9-7-10-20(17(3)4)22(19)25-13-12-24(15-25)21-11-6-5-8-18(21)14-23;1-2-6-9-8(4-1)5-3-7-10-9;/h5-13,15-17H,14,23H2,1-4H3;1-7H;1H/q+1;;/p-1
InChIKeyVNBLCMSBNCZIEY-UHFFFAOYSA-M
MW499.10 g/mol
LogP3.70
Rot. Bonds5

About [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride

[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride (PubChem CID 174749807) has the molecular formula C31H35ClN4 and a molecular weight of 499.10 g/mol. Its IUPAC name is [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride.

Molecular Properties

Compound Name[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride
PubChem CID174749807
Molecular FormulaC31H35ClN4
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC Name[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1ccn(-c2ccccc2CN)c1.[Cl-].c1ccc2ncccc2c1
InChIInChI=1S/C22H28N3.C9H7N.ClH/c1-16(2)19-9-7-10-20(17(3)4)22(19)25-13-12-24(15-25)21-11-6-5-8-18(21)14-23;1-2-6-9-8(4-1)5-3-7-10-9;/h5-13,15-17H,14,23H2,1-4H3;1-7H;1H/q+1;;/p-1
InChIKeyVNBLCMSBNCZIEY-UHFFFAOYSA-M
XLogP3.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.10
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropane);quinoline
CID 159945466
2-(3-naphthalen-1-ylimidazol-1-ium-1-yl)pyridine
CID 102278098
1,1-dichloroethane;quinoline
CID 174696538
propan-2-ol;quinoline
CID 172685699
(2-propan-2-ylphenyl)methanamine
CID 15040708
quinoline;hydrochloride;hydroiodide
CID 161378453
quinoline
CID 76974643
quinoline;tetramethylsilane
CID 91292784
CID 160566295
CID 160566295
osmium(2+);quinoline
CID 158407120
hydron;quinoline
CID 131854096
CID 175273158
CID 175273158

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride?
The IUPAC name of [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride (CID 174749807) is [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride.
What is the SMILES notation for [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride?
The canonical SMILES for [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride is CC(C)c1cccc(C(C)C)c1-[n+]1ccn(-c2ccccc2CN)c1.[Cl-].c1ccc2ncccc2c1.
What is the InChIKey of [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride?
The InChIKey is VNBLCMSBNCZIEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3.C9H7N.ClH/c1-16(2)19-9-7-10-20(17(3)4)22(19)25-13-12-24(15-25)21-11-6-5-8-18(21)14-23;1-2-6-9-8(4-1)5-3-7-10-9;/h5-13,15-17H,14,23H2,1-4H3;1-7H;1H/q+1;;/p-1.
What are the key properties of [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride?
[2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride has a molecular weight of 499.10 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-1-yl]phenyl]methanamine;quinoline;chloride is sourced from PubChem (CID 174749807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).