[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide

C17H30INO3 — CID 18502834

IUPAC[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2.[I-]
InChIInChI=1S/C17H30NO3.HI/c1-16(2)13-5-6-17(16,3)14(11-13)21-15(19)12-18(4)7-9-20-10-8-18;/h13-14H,5-12H2,1-4H3;1H/q+1;/p-1/t13-,14-,17+;/m0./s1
InChIKeyMBGRCRBYHDCELJ-ZUZBSIPJSA-M
MW423.34 g/mol
LogP-0.77
Rot. Bonds3

About [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide (PubChem CID 18502834) has the molecular formula C17H30INO3 and a molecular weight of 423.34 g/mol. Its IUPAC name is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide.

Molecular Properties

Compound Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
PubChem CID18502834
Molecular FormulaC17H30INO3
Molecular Weight423.34 g/mol
Exact Mass423.13
IUPAC Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2.[I-]
InChIInChI=1S/C17H30NO3.HI/c1-16(2)13-5-6-17(16,3)14(11-13)21-15(19)12-18(4)7-9-20-10-8-18;/h13-14H,5-12H2,1-4H3;1H/q+1;/p-1/t13-,14-,17+;/m0./s1
InChIKeyMBGRCRBYHDCELJ-ZUZBSIPJSA-M
XLogP-0.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide?
The IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide (CID 18502834) is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide.
What is the SMILES notation for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide?
The canonical SMILES for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide is CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2.[I-].
What is the InChIKey of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide?
The InChIKey is MBGRCRBYHDCELJ-ZUZBSIPJSA-M. The full InChI is InChI=1S/C17H30NO3.HI/c1-16(2)13-5-6-17(16,3)14(11-13)21-15(19)12-18(4)7-9-20-10-8-18;/h13-14H,5-12H2,1-4H3;1H/q+1;/p-1/t13-,14-,17+;/m0./s1.
What are the key properties of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide?
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide has a molecular weight of 423.34 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide is sourced from PubChem (CID 18502834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).