5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione

C15H17Cl2N2O2+ — CID 7480124

IUPAC5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione
SMILESCC1CC[NH+](CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C15H16Cl2N2O2/c1-9-2-4-18(5-3-9)8-19-14(20)10-6-12(16)13(17)7-11(10)15(19)21/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyRMSBIWNLLRMPPB-UHFFFAOYSA-O
MW328.22 g/mol
LogP1.86
Rot. Bonds2

About 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione

5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione (PubChem CID 7480124) has the molecular formula C15H17Cl2N2O2+ and a molecular weight of 328.22 g/mol. Its IUPAC name is 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione
PubChem CID7480124
Molecular FormulaC15H17Cl2N2O2+
Molecular Weight328.22 g/mol
Exact Mass327.07
IUPAC Name5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione
SMILESCC1CC[NH+](CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C15H16Cl2N2O2/c1-9-2-4-18(5-3-9)8-19-14(20)10-6-12(16)13(17)7-11(10)15(19)21/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyRMSBIWNLLRMPPB-UHFFFAOYSA-O
XLogP1.86
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione (CID 7480124) is 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione is CC1CC[NH+](CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1.
What is the InChIKey of 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is RMSBIWNLLRMPPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-9-2-4-18(5-3-9)8-19-14(20)10-6-12(16)13(17)7-11(10)15(19)21/h6-7,9H,2-5,8H2,1H3/p+1.
What are the key properties of 5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione?
5,6-dichloro-2-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 328.22 g/mol, XLogP of 1.86, 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-[(4-methylpiperidin-1-ium-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 7480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).