bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium

C52H74F4NO7+ — CID 118620276

IUPACbis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium
SMILESCCCCCCCC(F)(F)c1cc(OC)c([C@H]2C=C(CO[N+](=O)OCC3=C[C@H](c4c(OC)cc(C(F)(F)CCCCCCC)cc4OC)[C@@H]4C[C@@H]3C4(C)C)[C@@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C52H74F4NO7/c1-11-13-15-17-19-21-51(53,54)35-25-43(59-7)47(44(26-35)60-8)37-23-33(39-29-41(37)49(39,3)4)31-63-57(58)64-32-34-24-38(42-30-40(34)50(42,5)6)48-45(61-9)27-36(28-46(48)62-10)52(55,56)22-20-18-16-14-12-2/h23-28,37-42H,11-22,29-32H2,1-10H3/q+1/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyZMKWUMLWNKZFTR-UJKKYYSESA-N
MW901.16 g/mol
LogP14.34
Rot. Bonds26

About bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium

bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium (PubChem CID 118620276) has the molecular formula C52H74F4NO7+ and a molecular weight of 901.16 g/mol. Its IUPAC name is bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium.

Molecular Properties

Compound Namebis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium
PubChem CID118620276
Molecular FormulaC52H74F4NO7+
Molecular Weight901.16 g/mol
Exact Mass900.54
IUPAC Namebis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium
SMILESCCCCCCCC(F)(F)c1cc(OC)c([C@H]2C=C(CO[N+](=O)OCC3=C[C@H](c4c(OC)cc(C(F)(F)CCCCCCC)cc4OC)[C@@H]4C[C@@H]3C4(C)C)[C@@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C52H74F4NO7/c1-11-13-15-17-19-21-51(53,54)35-25-43(59-7)47(44(26-35)60-8)37-23-33(39-29-41(37)49(39,3)4)31-63-57(58)64-32-34-24-38(42-30-40(34)50(42,5)6)48-45(61-9)27-36(28-46(48)62-10)52(55,56)22-20-18-16-14-12-2/h23-28,37-42H,11-22,29-32H2,1-10H3/q+1/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyZMKWUMLWNKZFTR-UJKKYYSESA-N
XLogP14.34
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium?
The IUPAC name of bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium (CID 118620276) is bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium.
What is the SMILES notation for bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium?
The canonical SMILES for bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium is CCCCCCCC(F)(F)c1cc(OC)c([C@H]2C=C(CO[N+](=O)OCC3=C[C@H](c4c(OC)cc(C(F)(F)CCCCCCC)cc4OC)[C@@H]4C[C@@H]3C4(C)C)[C@@H]3C[C@@H]2C3(C)C)c(OC)c1.
What is the InChIKey of bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium?
The InChIKey is ZMKWUMLWNKZFTR-UJKKYYSESA-N. The full InChI is InChI=1S/C52H74F4NO7/c1-11-13-15-17-19-21-51(53,54)35-25-43(59-7)47(44(26-35)60-8)37-23-33(39-29-41(37)49(39,3)4)31-63-57(58)64-32-34-24-38(42-30-40(34)50(42,5)6)48-45(61-9)27-36(28-46(48)62-10)52(55,56)22-20-18-16-14-12-2/h23-28,37-42H,11-22,29-32H2,1-10H3/q+1/t37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium?
bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium has a molecular weight of 901.16 g/mol, XLogP of 14.34, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1R,4S,5S)-4-[4-(1,1-difluorooctyl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-oxoazanium is sourced from PubChem (CID 118620276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).