About 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid (PubChem CID 57179441) has the molecular formula C40H54N2O10+2
and a molecular weight of 722.88 g/mol. Its IUPAC name is 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid.
Molecular Properties
| Compound Name | 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid |
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| PubChem CID | 57179441 |
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| Molecular Formula | C40H54N2O10+2 |
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| Molecular Weight | 722.88 g/mol |
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| Exact Mass | 722.38 |
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| IUPAC Name | 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid |
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| SMILES | COc1cc(C[N+]2(C)C3CCC2CC(C(CC(=O)O)(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC)c2)C3)ccc1OC(C)=O |
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| InChI | InChI=1S/C40H52N2O10/c1-24(43)51-34-13-7-26(15-36(34)49-5)22-41(3)30-9-10-31(41)18-28(17-30)40(39(47)48,21-38(45)46)29-19-32-11-12-33(20-29)42(32,4)23-27-8-14-35(52-25(2)44)37(16-27)50-6/h7-8,13-16,28-33H,9-12,17-23H2,1-6H3/p+2 |
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| InChIKey | SMZUVSQCPGKJCD-UHFFFAOYSA-P |
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| XLogP | 5.58 |
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| TPSA | 145.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 722.88 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The IUPAC name of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid (CID 57179441) is 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid.
What is the SMILES notation for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The canonical SMILES for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid is COc1cc(C[N+]2(C)C3CCC2CC(C(CC(=O)O)(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC)c2)C3)ccc1OC(C)=O.
What is the InChIKey of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The InChIKey is SMZUVSQCPGKJCD-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H52N2O10/c1-24(43)51-34-13-7-26(15-36(34)49-5)22-41(3)30-9-10-31(41)18-28(17-30)40(39(47)48,21-38(45)46)29-19-32-11-12-33(20-29)42(32,4)23-27-8-14-35(52-25(2)44)37(16-27)50-6/h7-8,13-16,28-33H,9-12,17-23H2,1-6H3/p+2.
What are the key properties of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid has a molecular weight of 722.88 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid is sourced from PubChem (CID 57179441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).