[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide

C28H39F2IN2O9 — CID 118620420

IUPAC[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](c1c(O)cc(C(F)(F)C(=O)OCCCCCCO[N+](=O)[O-])cc1OC(=O)C[N+](C)(C)C)CC2=O.[I-]
InChIInChI=1S/C28H38F2N2O9.HI/c1-27(2)19-15-20(27)21(33)14-18(19)25-22(34)12-17(13-23(25)41-24(35)16-32(3,4)5)28(29,30)26(36)39-10-8-6-7-9-11-40-31(37)38;/h12-13,18-20H,6-11,14-16H2,1-5H3;1H/t18-,19-,20+;/m0./s1
InChIKeyPMAHGHNDVIRFQL-WFBUOHSLSA-N
MW712.52 g/mol
LogP1.13
Rot. Bonds14

About [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide

[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide (PubChem CID 118620420) has the molecular formula C28H39F2IN2O9 and a molecular weight of 712.52 g/mol. Its IUPAC name is [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide
PubChem CID118620420
Molecular FormulaC28H39F2IN2O9
Molecular Weight712.52 g/mol
Exact Mass712.17
IUPAC Name[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide
SMILESCC1(C)[C@@H]2C[C@H]1[C@@H](c1c(O)cc(C(F)(F)C(=O)OCCCCCCO[N+](=O)[O-])cc1OC(=O)C[N+](C)(C)C)CC2=O.[I-]
InChIInChI=1S/C28H38F2N2O9.HI/c1-27(2)19-15-20(27)21(33)14-18(19)25-22(34)12-17(13-23(25)41-24(35)16-32(3,4)5)28(29,30)26(36)39-10-8-6-7-9-11-40-31(37)38;/h12-13,18-20H,6-11,14-16H2,1-5H3;1H/t18-,19-,20+;/m0./s1
InChIKeyPMAHGHNDVIRFQL-WFBUOHSLSA-N
XLogP1.13
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.52
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide?
The IUPAC name of [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide (CID 118620420) is [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide.
What is the SMILES notation for [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide?
The canonical SMILES for [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide is CC1(C)[C@@H]2C[C@H]1[C@@H](c1c(O)cc(C(F)(F)C(=O)OCCCCCCO[N+](=O)[O-])cc1OC(=O)C[N+](C)(C)C)CC2=O.[I-].
What is the InChIKey of [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide?
The InChIKey is PMAHGHNDVIRFQL-WFBUOHSLSA-N. The full InChI is InChI=1S/C28H38F2N2O9.HI/c1-27(2)19-15-20(27)21(33)14-18(19)25-22(34)12-17(13-23(25)41-24(35)16-32(3,4)5)28(29,30)26(36)39-10-8-6-7-9-11-40-31(37)38;/h12-13,18-20H,6-11,14-16H2,1-5H3;1H/t18-,19-,20+;/m0./s1.
What are the key properties of [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide?
[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide has a molecular weight of 712.52 g/mol, XLogP of 1.13, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide is sourced from PubChem (CID 118620420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).