1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium

C27H22Cl2N+ — CID 3723114

IUPAC1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium
SMILESClc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)c3c2CCCC3)cc1Cl
InChIInChI=1S/C27H22Cl2N/c28-24-16-15-21(17-25(24)29)30-26-14-8-7-13-22(26)23(19-9-3-1-4-10-19)18-27(30)20-11-5-2-6-12-20/h1-6,9-12,15-18H,7-8,13-14H2/q+1
InChIKeyHOESPWCBLFUMGN-UHFFFAOYSA-N
MW431.39 g/mol
LogP7.48
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium

1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium (PubChem CID 3723114) has the molecular formula C27H22Cl2N+ and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium
PubChem CID3723114
Molecular FormulaC27H22Cl2N+
Molecular Weight431.39 g/mol
Exact Mass430.11
IUPAC Name1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium
SMILESClc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)c3c2CCCC3)cc1Cl
InChIInChI=1S/C27H22Cl2N/c28-24-16-15-21(17-25(24)29)30-26-14-8-7-13-22(26)23(19-9-3-1-4-10-19)18-27(30)20-11-5-2-6-12-20/h1-6,9-12,15-18H,7-8,13-14H2/q+1
InChIKeyHOESPWCBLFUMGN-UHFFFAOYSA-N
XLogP7.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide
CID 13114984
2-chloro-4-phenyl-5,6,7,8-tetrahydroquinoline
CID 15020616
5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate
CID 44654942
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
4-chloro-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 12798312
methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide
CID 13114980
4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
CID 156757102
1,2,4-trichloro-5-phenylbenzene
CID 27514
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 135121618
4-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 3321214

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium?
The IUPAC name of 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium (CID 3723114) is 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium is Clc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)c3c2CCCC3)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium?
The InChIKey is HOESPWCBLFUMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N/c28-24-16-15-21(17-25(24)29)30-26-14-8-7-13-22(26)23(19-9-3-1-4-10-19)18-27(30)20-11-5-2-6-12-20/h1-6,9-12,15-18H,7-8,13-14H2/q+1.
What are the key properties of 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium?
1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium has a molecular weight of 431.39 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium is sourced from PubChem (CID 3723114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).