1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid

C44H56N2O12+2 — CID 22615879

IUPAC1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(C2(C(=O)O)CCC2(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O
InChIInChI=1S/C44H54N2O12/c1-25(47)55-37-13-7-29(17-39(37)57-27(3)49)23-45(5)33-9-10-34(45)20-31(19-33)43(41(51)52)15-16-44(43,42(53)54)32-21-35-11-12-36(22-32)46(35,6)24-30-8-14-38(56-26(2)48)40(18-30)58-28(4)50/h7-8,13-14,17-18,31-36H,9-12,15-16,19-24H2,1-6H3/p+2
InChIKeyIAYWABNRDFVJOU-UHFFFAOYSA-P
MW804.93 g/mol
LogP5.80
Rot. Bonds12

About 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid

1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 22615879) has the molecular formula C44H56N2O12+2 and a molecular weight of 804.93 g/mol. Its IUPAC name is 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid
PubChem CID22615879
Molecular FormulaC44H56N2O12+2
Molecular Weight804.93 g/mol
Exact Mass804.38
IUPAC Name1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(C2(C(=O)O)CCC2(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O
InChIInChI=1S/C44H54N2O12/c1-25(47)55-37-13-7-29(17-39(37)57-27(3)49)23-45(5)33-9-10-34(45)20-31(19-33)43(41(51)52)15-16-44(43,42(53)54)32-21-35-11-12-36(22-32)46(35,6)24-30-8-14-38(56-26(2)48)40(18-30)58-28(4)50/h7-8,13-14,17-18,31-36H,9-12,15-16,19-24H2,1-6H3/p+2
InChIKeyIAYWABNRDFVJOU-UHFFFAOYSA-P
XLogP5.80
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.93
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
CID 57120003
2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
CID 173269689
bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
CID 157214408
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
CID 57179441
[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate
CID 98533876
[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
CID 23452567
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
CID 172997824
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid (CID 22615879) is 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid is CC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(C2(C(=O)O)CCC2(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O.
What is the InChIKey of 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is IAYWABNRDFVJOU-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H54N2O12/c1-25(47)55-37-13-7-29(17-39(37)57-27(3)49)23-45(5)33-9-10-34(45)20-31(19-33)43(41(51)52)15-16-44(43,42(53)54)32-21-35-11-12-36(22-32)46(35,6)24-30-8-14-38(56-26(2)48)40(18-30)58-28(4)50/h7-8,13-14,17-18,31-36H,9-12,15-16,19-24H2,1-6H3/p+2.
What are the key properties of 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid?
1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 804.93 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 22615879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).