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

C44H56N2O12+2 — CID 57120003

IUPACbis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
SMILESCC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C2CCC2C(=O)OC2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O
InChIInChI=1S/C44H56N2O12/c1-25(47)53-39-15-7-29(17-41(39)55-27(3)49)23-45(5)31-9-10-32(45)20-35(19-31)57-43(51)37-13-14-38(37)44(52)58-36-21-33-11-12-34(22-36)46(33,6)24-30-8-16-40(54-26(2)48)42(18-30)56-28(4)50/h7-8,15-18,31-38H,9-14,19-24H2,1-6H3/q+2
InChIKeyVGZJTTUHKUYRIH-UHFFFAOYSA-N
MW804.93 g/mol
LogP5.48
Rot. Bonds12

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

bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate (PubChem CID 57120003) has the molecular formula C44H56N2O12+2 and a molecular weight of 804.93 g/mol. Its IUPAC name is bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
PubChem CID57120003
Molecular FormulaC44H56N2O12+2
Molecular Weight804.93 g/mol
Exact Mass804.38
IUPAC Namebis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
SMILESCC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C2CCC2C(=O)OC2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O
InChIInChI=1S/C44H56N2O12/c1-25(47)53-39-15-7-29(17-41(39)55-27(3)49)23-45(5)31-9-10-32(45)20-35(19-31)57-43(51)37-13-14-38(37)44(52)58-36-21-33-11-12-34(22-36)46(33,6)24-30-8-16-40(54-26(2)48)42(18-30)56-28(4)50/h7-8,15-18,31-38H,9-14,19-24H2,1-6H3/q+2
InChIKeyVGZJTTUHKUYRIH-UHFFFAOYSA-N
XLogP5.48
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate?
The IUPAC name of bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate (CID 57120003) is bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate?
The canonical SMILES for bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate is CC(=O)Oc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C2CCC2C(=O)OC2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C3)cc1OC(C)=O.
What is the InChIKey of bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate?
The InChIKey is VGZJTTUHKUYRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N2O12/c1-25(47)53-39-15-7-29(17-41(39)55-27(3)49)23-45(5)31-9-10-32(45)20-35(19-31)57-43(51)37-13-14-38(37)44(52)58-36-21-33-11-12-34(22-36)46(33,6)24-30-8-16-40(54-26(2)48)42(18-30)56-28(4)50/h7-8,15-18,31-38H,9-14,19-24H2,1-6H3/q+2.
What are the key properties of bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate?
bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate has a molecular weight of 804.93 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 57120003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).