1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium

C16H16Cl2N+ — CID 50852190

IUPAC1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium
SMILESC[N+]1(C)Cc2ccccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N/c1-19(2)10-12-5-3-4-6-13(12)16(19)11-7-8-14(17)15(18)9-11/h3-9,16H,10H2,1-2H3/q+1
InChIKeyHCMWDWGWQCYGJG-UHFFFAOYSA-N
MW293.22 g/mol
LogP4.67
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium

1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium (PubChem CID 50852190) has the molecular formula C16H16Cl2N+ and a molecular weight of 293.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium
PubChem CID50852190
Molecular FormulaC16H16Cl2N+
Molecular Weight293.22 g/mol
Exact Mass292.07
IUPAC Name1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium
SMILESC[N+]1(C)Cc2ccccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2N/c1-19(2)10-12-5-3-4-6-13(12)16(19)11-7-8-14(17)15(18)9-11/h3-9,16H,10H2,1-2H3/q+1
InChIKeyHCMWDWGWQCYGJG-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The IUPAC name of 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium (CID 50852190) is 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium is C[N+]1(C)Cc2ccccc2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
The InChIKey is HCMWDWGWQCYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N/c1-19(2)10-12-5-3-4-6-13(12)16(19)11-7-8-14(17)15(18)9-11/h3-9,16H,10H2,1-2H3/q+1.
What are the key properties of 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium?
1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium has a molecular weight of 293.22 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 50852190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).