bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate

C48H68N2O12+2 — CID 15434195

IUPACbis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
SMILESCCC(=O)Oc1c(OC)cc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4cc(OC)c(OC(=O)CC)c(OC)c4)C2)C3)cc1OC
InChIInChI=1S/C48H68N2O12/c1-9-43(51)61-45-39(55-5)18-29(19-40(45)56-6)27-49(3)33-14-15-34(49)24-37(23-33)59-47(53)31-12-11-13-32(22-31)48(54)60-38-25-35-16-17-36(26-38)50(35,4)28-30-20-41(57-7)46(42(21-30)58-8)62-44(52)10-2/h18-21,31-38H,9-17,22-28H2,1-8H3/q+2/t31?,32?,33-,34+,35-,36+,37?,38?,49?,50?
InChIKeyCGYNJIDBNJQYQS-WYOPKYSUSA-N
MW865.07 g/mol
LogP7.22
Rot. Bonds16

About bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate

bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate (PubChem CID 15434195) has the molecular formula C48H68N2O12+2 and a molecular weight of 865.07 g/mol. Its IUPAC name is bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
PubChem CID15434195
Molecular FormulaC48H68N2O12+2
Molecular Weight865.07 g/mol
Exact Mass864.48
IUPAC Namebis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
SMILESCCC(=O)Oc1c(OC)cc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4cc(OC)c(OC(=O)CC)c(OC)c4)C2)C3)cc1OC
InChIInChI=1S/C48H68N2O12/c1-9-43(51)61-45-39(55-5)18-29(19-40(45)56-6)27-49(3)33-14-15-34(49)24-37(23-33)59-47(53)31-12-11-13-32(22-31)48(54)60-38-25-35-16-17-36(26-38)50(35,4)28-30-20-41(57-7)46(42(21-30)58-8)62-44(52)10-2/h18-21,31-38H,9-17,22-28H2,1-8H3/q+2/t31?,32?,33-,34+,35-,36+,37?,38?,49?,50?
InChIKeyCGYNJIDBNJQYQS-WYOPKYSUSA-N
XLogP7.22
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.07
LogP ≤ 57.22
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[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate (CID 15434195) is bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate is CCC(=O)Oc1c(OC)cc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4cc(OC)c(OC(=O)CC)c(OC)c4)C2)C3)cc1OC.
What is the InChIKey of bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The InChIKey is CGYNJIDBNJQYQS-WYOPKYSUSA-N. The full InChI is InChI=1S/C48H68N2O12/c1-9-43(51)61-45-39(55-5)18-29(19-40(45)56-6)27-49(3)33-14-15-34(49)24-37(23-33)59-47(53)31-12-11-13-32(22-31)48(54)60-38-25-35-16-17-36(26-38)50(35,4)28-30-20-41(57-7)46(42(21-30)58-8)62-44(52)10-2/h18-21,31-38H,9-17,22-28H2,1-8H3/q+2/t31?,32?,33-,34+,35-,36+,37?,38?,49?,50?.
What are the key properties of bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate has a molecular weight of 865.07 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 15434195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).