4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide

C16H23IN2O2 — CID 16682552

IUPAC4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide
SMILESC[N+]1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCCCC1.[I-]
InChIInChI=1S/C16H23N2O2.HI/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20;/h5-6,11-14H,2-4,7-10H2,1H3;1H/q+1;/p-1
InChIKeyOKRBVTSYJHXRNO-UHFFFAOYSA-M
MW402.28 g/mol
LogP-1.61
Rot. Bonds2

About 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide

4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide (PubChem CID 16682552) has the molecular formula C16H23IN2O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide.

Molecular Properties

Compound Name4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide
PubChem CID16682552
Molecular FormulaC16H23IN2O2
Molecular Weight402.28 g/mol
Exact Mass402.08
IUPAC Name4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide
SMILESC[N+]1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCCCC1.[I-]
InChIInChI=1S/C16H23N2O2.HI/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20;/h5-6,11-14H,2-4,7-10H2,1H3;1H/q+1;/p-1
InChIKeyOKRBVTSYJHXRNO-UHFFFAOYSA-M
XLogP-1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mgk 264
CID 101008927
Octylbicycloheptenedicarboximide
CID 8227
4-[3-Oxo-3-(1-piperidinyl)propyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2876062
2-Ethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 98022
2-[3-(4-Methyl-1-piperidinyl)-3-oxopropyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5198891
2-(2-(dimethylamino)ethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 547574
2-Norbornene-5,6-dicarboximide, N-(diethylaminoethyl)-
CID 95704
2-Pentyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 36432
1,2,3,6-tetrahydro-N-octyl-3,6-methanophthalimide
CID 94343
4-[3-(2,6-Dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5191099
N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]piperidine-1-carboxamide
CID 5307316
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-(diethylamino)ethyl)-, monohydrochloride
CID 217690

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide?
The IUPAC name of 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide (CID 16682552) is 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide.
What is the SMILES notation for 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide?
The canonical SMILES for 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide is C[N+]1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCCCC1.[I-].
What is the InChIKey of 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide?
The InChIKey is OKRBVTSYJHXRNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N2O2.HI/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20;/h5-6,11-14H,2-4,7-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide?
4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide has a molecular weight of 402.28 g/mol, XLogP of -1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione iodide is sourced from PubChem (CID 16682552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).