3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium

C22H18N+ — CID 3763376

IUPAC3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
SMILESC[n+]1cc(C2=C=CCC=C2)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C22H18N/c1-23-16-20(17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)19-14-8-9-15-21(19)23/h3-10,12-16H,2H2,1H3/q+1
InChIKeyMAYSCUGAEWFZER-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.83
Rot. Bonds2

About 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium

3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium (PubChem CID 3763376) has the molecular formula C22H18N+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium.

Molecular Properties

Compound Name3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
PubChem CID3763376
Molecular FormulaC22H18N+
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Name3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
SMILESC[n+]1cc(C2=C=CCC=C2)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C22H18N/c1-23-16-20(17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)19-14-8-9-15-21(19)23/h3-10,12-16H,2H2,1H3/q+1
InChIKeyMAYSCUGAEWFZER-UHFFFAOYSA-N
XLogP4.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-11,12-dihydrobenzo[i]phenanthridin-6-ium
CID 11211486
1-methyl-5-(4-phenylphenyl)quinolin-1-ium
CID 56595767
11-phenyl-5-(4-phenylnaphthalen-1-yl)-8H-cyclohepta[b]naphthalene
CID 144837253
tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate
CID 159564234
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole
CID 6611621
5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline
CID 177396157
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
5-methylphenanthridin-5-ium-8,9-diol
CID 12831238
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
cyclopenta-1,2-dien-1-ylbenzene
CID 14737125

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium?
The IUPAC name of 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium (CID 3763376) is 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium.
What is the SMILES notation for 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium?
The canonical SMILES for 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium is C[n+]1cc(C2=C=CCC=C2)c(-c2ccccc2)c2ccccc21.
What is the InChIKey of 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium?
The InChIKey is MAYSCUGAEWFZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N/c1-23-16-20(17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)19-14-8-9-15-21(19)23/h3-10,12-16H,2H2,1H3/q+1.
What are the key properties of 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium?
3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium has a molecular weight of 296.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium is sourced from PubChem (CID 3763376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).