benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate

C68H96N4O20+4 — CID 157301976

About benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate

benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate (PubChem CID 157301976) has the molecular formula C68H96N4O20+4 and a molecular weight of 1289.52 g/mol. Its IUPAC name is benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate.

Molecular Properties

• Compound Name: benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate
• PubChem CID: 157301976
• Molecular Formula: C68H96N4O20+4
• Molecular Weight: 1289.52 g/mol
• Exact Mass: 1288.66
• IUPAC Name: benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate
• SMILES: COC(=O)C1C(O)CC2CCC1[NH+]2C.COC(=O)C1C(O)CC2CCC1[NH+]2C.COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.O.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
• InChI: InChI=1S/2C17H21NO4.2C10H17NO3.2C7H6O2.2H2O/c2*1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;2*1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;2*8-7(9)6-4-2-1-3-5-6;;/h2*3-7,12-15H,8-10H2,1-2H3;2*6-9,12H,3-5H2,1-2H3;2*1-5H,(H,8,9);2*1H2/p+4
• InChIKey: OEOQAIDCPXIEKT-UHFFFAOYSA-R
• XLogP: -0.81
• TPSA: 353.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.52
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate?

The IUPAC name of benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate (CID 157301976) is benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate.

What is the SMILES notation for benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate?

The canonical SMILES for benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate is COC(=O)C1C(O)CC2CCC1[NH+]2C.COC(=O)C1C(O)CC2CCC1[NH+]2C.COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.O.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate?

The InChIKey is OEOQAIDCPXIEKT-UHFFFAOYSA-R. The full InChI is InChI=1S/2C17H21NO4.2C10H17NO3.2C7H6O2.2H2O/c2*1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;2*1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;2*8-7(9)6-4-2-1-3-5-6;;/h2*3-7,12-15H,8-10H2,1-2H3;2*6-9,12H,3-5H2,1-2H3;2*1-5H,(H,8,9);2*1H2/p+4.

What are the key properties of benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate?

benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate has a molecular weight of 1289.52 g/mol, XLogP of -0.81, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate is sourced from PubChem (CID 157301976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).