methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide

C30H36BrNO5S2 — CID 87743963

About methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide

methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide (PubChem CID 87743963) has the molecular formula C30H36BrNO5S2 and a molecular weight of 634.66 g/mol. Its IUPAC name is methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide.

Molecular Properties

• Compound Name: methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide
• PubChem CID: 87743963
• Molecular Formula: C30H36BrNO5S2
• Molecular Weight: 634.66 g/mol
• Exact Mass: 633.12
• IUPAC Name: methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide
• SMILES: COC(=O)CCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(O)(c2cccs2)c2cccs2)C3)cc1.[Br-]
• InChI: InChI=1S/C30H36NO5S2.BrH/c1-31(20-22-12-10-21(11-13-22)6-3-9-28(32)35-2)23-14-15-24(31)19-25(18-23)36-29(33)30(34,26-7-4-16-37-26)27-8-5-17-38-27;/h4-5,7-8,10-13,16-17,23-25,34H,3,6,9,14-15,18-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,25?,31?
• InChIKey: BEJRGQFCVDOLMQ-SSSIDTRTSA-M
• XLogP: 2.43
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide?

The IUPAC name of methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide (CID 87743963) is methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide.

What is the SMILES notation for methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide?

The canonical SMILES for methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide is COC(=O)CCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(O)(c2cccs2)c2cccs2)C3)cc1.[Br-].

What is the InChIKey of methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide?

The InChIKey is BEJRGQFCVDOLMQ-SSSIDTRTSA-M. The full InChI is InChI=1S/C30H36NO5S2.BrH/c1-31(20-22-12-10-21(11-13-22)6-3-9-28(32)35-2)23-14-15-24(31)19-25(18-23)36-29(33)30(34,26-7-4-16-37-26)27-8-5-17-38-27;/h4-5,7-8,10-13,16-17,23-25,34H,3,6,9,14-15,18-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,25?,31?;.

What are the key properties of methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide?

methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide has a molecular weight of 634.66 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide is sourced from PubChem (CID 87743963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).