5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione

C18H15Cl2N2O2+ — CID 7479861

IUPAC5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H14Cl2N2O2/c19-15-7-13-14(8-16(15)20)18(24)22(17(13)23)10-21-6-5-11-3-1-2-4-12(11)9-21/h1-4,7-8H,5-6,9-10H2/p+1
InChIKeyMKYXFDGHTKUJQQ-UHFFFAOYSA-O
MW362.24 g/mol
LogP2.19
Rot. Bonds2

About 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione

5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione (PubChem CID 7479861) has the molecular formula C18H15Cl2N2O2+ and a molecular weight of 362.24 g/mol. Its IUPAC name is 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione
PubChem CID7479861
Molecular FormulaC18H15Cl2N2O2+
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H14Cl2N2O2/c19-15-7-13-14(8-16(15)20)18(24)22(17(13)23)10-21-6-5-11-3-1-2-4-12(11)9-21/h1-4,7-8H,5-6,9-10H2/p+1
InChIKeyMKYXFDGHTKUJQQ-UHFFFAOYSA-O
XLogP2.19
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione with MolForge

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Related Compounds

5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione
CID 7480124
1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
CID 7911016
1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
CID 9183905
4-bromo-5-methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)indole-2,3-dione
CID 7330828
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
CID 3462694
5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541846
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
5-[(2,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541859
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 4671232

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione (CID 7479861) is 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is MKYXFDGHTKUJQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14Cl2N2O2/c19-15-7-13-14(8-16(15)20)18(24)22(17(13)23)10-21-6-5-11-3-1-2-4-12(11)9-21/h1-4,7-8H,5-6,9-10H2/p+1.
What are the key properties of 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione?
5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 362.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 7479861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).