2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane

C36H52Cl2N3O3+ — CID 159231131

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 159231131) has the molecular formula C36H52Cl2N3O3+ and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 159231131
• Molecular Formula: C36H52Cl2N3O3+
• Molecular Weight: 645.74 g/mol
• Exact Mass: 644.34
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CC(C)CC[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.C[N+]12CC[NH+](CC1)CC2
• InChI: InChI=1S/C29H37Cl2NO3.C7H15N2/c1-18(2)9-14-25(19(3)4)32-27(20-10-12-22(30)13-11-20)24(21-7-6-8-23(31)15-21)16-29(5,28(32)35)17-26(33)34;1-9-5-2-8(3-6-9)4-7-9/h6-8,10-13,15,18-19,24-25,27H,9,14,16-17H2,1-5H3,(H,33,34);2-7H2,1H3/q;+1/t24-,25-,27-,29-;/m1./s1
• InChIKey: KSXIKHDPHOJNOL-LRPPLHPOSA-N
• XLogP: 5.00
• TPSA: 64.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 159231131) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane is CC(C)CC[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.C[N+]12CC[NH+](CC1)CC2.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is KSXIKHDPHOJNOL-LRPPLHPOSA-N. The full InChI is InChI=1S/C29H37Cl2NO3.C7H15N2/c1-18(2)9-14-25(19(3)4)32-27(20-10-12-22(30)13-11-20)24(21-7-6-8-23(31)15-21)16-29(5,28(32)35)17-26(33)34;1-9-5-2-8(3-6-9)4-7-9/h6-8,10-13,15,18-19,24-25,27H,9,14,16-17H2,1-5H3,(H,33,34);2-7H2,1H3/q;+1/t24-,25-,27-,29-;/m1./s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 645.74 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetate;1-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 159231131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).