bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium

C50H70F4NO9+ — CID 118620283

IUPACbis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium
SMILESCOc1cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(OC)c([C@H]3C=C(CO)[C@H]4C[C@H]3C4(C)C)c(OC)c2)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C50H70F4NO9/c1-47(2)37-27-39(47)35(21-31(37)29-56)45-41(59-5)23-33(24-42(45)60-6)49(51,52)17-13-9-11-15-19-63-55(58)64-20-16-12-10-14-18-50(53,54)34-25-43(61-7)46(44(26-34)62-8)36-22-32(30-57)38-28-40(36)48(38,3)4/h21-26,35-40,56-57H,9-20,27-30H2,1-8H3/q+1/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyXGTHFYLSHAECPL-OYEZVYLDSA-N
MW905.10 g/mol
LogP11.50
Rot. Bonds26

About bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium

bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium (PubChem CID 118620283) has the molecular formula C50H70F4NO9+ and a molecular weight of 905.10 g/mol. Its IUPAC name is bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium.

Molecular Properties

Compound Namebis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium
PubChem CID118620283
Molecular FormulaC50H70F4NO9+
Molecular Weight905.10 g/mol
Exact Mass904.50
IUPAC Namebis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium
SMILESCOc1cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(OC)c([C@H]3C=C(CO)[C@H]4C[C@H]3C4(C)C)c(OC)c2)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C50H70F4NO9/c1-47(2)37-27-39(47)35(21-31(37)29-56)45-41(59-5)23-33(24-42(45)60-6)49(51,52)17-13-9-11-15-19-63-55(58)64-20-16-12-10-14-18-50(53,54)34-25-43(61-7)46(44(26-34)62-8)36-22-32(30-57)38-28-40(36)48(38,3)4/h21-26,35-40,56-57H,9-20,27-30H2,1-8H3/q+1/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyXGTHFYLSHAECPL-OYEZVYLDSA-N
XLogP11.50
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.10
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium?
The IUPAC name of bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium (CID 118620283) is bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium.
What is the SMILES notation for bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium?
The canonical SMILES for bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium is COc1cc(C(F)(F)CCCCCCO[N+](=O)OCCCCCCC(F)(F)c2cc(OC)c([C@H]3C=C(CO)[C@H]4C[C@H]3C4(C)C)c(OC)c2)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium?
The InChIKey is XGTHFYLSHAECPL-OYEZVYLDSA-N. The full InChI is InChI=1S/C50H70F4NO9/c1-47(2)37-27-39(47)35(21-31(37)29-56)45-41(59-5)23-33(24-42(45)60-6)49(51,52)17-13-9-11-15-19-63-55(58)64-20-16-12-10-14-18-50(53,54)34-25-43(61-7)46(44(26-34)62-8)36-22-32(30-57)38-28-40(36)48(38,3)4/h21-26,35-40,56-57H,9-20,27-30H2,1-8H3/q+1/t35-,36-,37+,38+,39+,40+/m0/s1.
What are the key properties of bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium?
bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium has a molecular weight of 905.10 g/mol, XLogP of 11.50, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7,7-difluoro-7-[4-[(1R,2S,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]heptoxy]-oxoazanium is sourced from PubChem (CID 118620283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).