dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate

C54H65Cl3K2N2O9 — CID 160550732

About dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate

dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate (PubChem CID 160550732) has the molecular formula C54H65Cl3K2N2O9 and a molecular weight of 1070.67 g/mol. Its IUPAC name is dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate
• PubChem CID: 160550732
• Molecular Formula: C54H65Cl3K2N2O9
• Molecular Weight: 1070.67 g/mol
• Exact Mass: 1068.30
• IUPAC Name: dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate
• SMILES: CN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1.COC(=O)C(C)(C)CCCl.COC(=O)C(C)(C)CCN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C26H30ClNO3.C20H20ClNO.C7H13ClO2.CH2O3.2K.H/c1-26(2,25(29)30-3)12-15-28-13-10-18(11-14-28)24-21-9-8-20(27)16-19(21)17-31-23-7-5-4-6-22(23)24;1-22-10-8-14(9-11-22)20-17-7-6-16(21)12-15(17)13-23-19-5-3-2-4-18(19)20;1-7(2,4-5-8)6(9)10-3;2-1-4-3;;;/h4-9,16H,10-15,17H2,1-3H3;2-7,12H,8-11,13H2,1H3;4-5H2,1-3H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: HUWOVYRZNAHZSW-UHFFFAOYSA-M
• XLogP: 4.85
• TPSA: 126.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate?

The IUPAC name of dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate (CID 160550732) is dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate.

What is the SMILES notation for dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate?

The canonical SMILES for dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate is CN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1.COC(=O)C(C)(C)CCCl.COC(=O)C(C)(C)CCN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate?

The InChIKey is HUWOVYRZNAHZSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30ClNO3.C20H20ClNO.C7H13ClO2.CH2O3.2K.H/c1-26(2,25(29)30-3)12-15-28-13-10-18(11-14-28)24-21-9-8-20(27)16-19(21)17-31-23-7-5-4-6-22(23)24;1-22-10-8-14(9-11-22)20-17-7-6-16(21)12-15(17)13-23-19-5-3-2-4-18(19)20;1-7(2,4-5-8)6(9)10-3;2-1-4-3;;;/h4-9,16H,10-15,17H2,1-3H3;2-7,12H,8-11,13H2,1H3;4-5H2,1-3H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate?

dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate has a molecular weight of 1070.67 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine;hydride;methyl 4-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylbutanoate;methyl 4-chloro-2,2-dimethylbutanoate;oxido formate is sourced from PubChem (CID 160550732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).