methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide

C30H28INS2 — CID 13114980

IUPACmethyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide
SMILESCSC(=S)C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(C)cc3)c21.[I-]
InChIInChI=1S/C30H28NS2.HI/c1-21-16-18-24(19-17-21)31-28(23-12-7-4-8-13-23)20-27(22-10-5-3-6-11-22)25-14-9-15-26(29(25)31)30(32)33-2;/h3-8,10-13,16-20,26H,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyMRIVBYTZIKDUKE-UHFFFAOYSA-M
MW593.60 g/mol
LogP4.72
Rot. Bonds4

About methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide

methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide (PubChem CID 13114980) has the molecular formula C30H28INS2 and a molecular weight of 593.60 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide
PubChem CID13114980
Molecular FormulaC30H28INS2
Molecular Weight593.60 g/mol
Exact Mass593.07
IUPAC Namemethyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide
SMILESCSC(=S)C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(C)cc3)c21.[I-]
InChIInChI=1S/C30H28NS2.HI/c1-21-16-18-24(19-17-21)31-28(23-12-7-4-8-13-23)20-27(22-10-5-3-6-11-22)25-14-9-15-26(29(25)31)30(32)33-2;/h3-8,10-13,16-20,26H,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyMRIVBYTZIKDUKE-UHFFFAOYSA-M
XLogP4.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide with MolForge

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Related Compounds

8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide
CID 13114984
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
1-(3,4-dichlorophenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium
CID 3723114
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
4-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 3321214
1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
CID 3496825
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine
CID 174421097
7-(4-methylphenyl)-5-methylsulfanyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 101432762
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
methyl 4-phenylbenzenecarbodithioate
CID 14982602

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide?
The IUPAC name of methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide (CID 13114980) is methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide.
What is the SMILES notation for methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide?
The canonical SMILES for methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide is CSC(=S)C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(C)cc3)c21.[I-].
What is the InChIKey of methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide?
The InChIKey is MRIVBYTZIKDUKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28NS2.HI/c1-21-16-18-24(19-17-21)31-28(23-12-7-4-8-13-23)20-27(22-10-5-3-6-11-22)25-14-9-15-26(29(25)31)30(32)33-2;/h3-8,10-13,16-20,26H,9,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide?
methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide has a molecular weight of 593.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium-8-carbodithioate iodide is sourced from PubChem (CID 13114980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).