4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide

C14H24INO2 — CID 6448613

IUPAC4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide
SMILESCCCCO/C=C/C#CC[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C14H24NO2.HI/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15;/h7,12H,3-4,8-11,13-14H2,1-2H3;1H/q+1;/p-1/b12-7+;
InChIKeyXIDQSGZTLPKJRH-RRAJOLSVSA-M
MW365.26 g/mol
LogP-1.20
Rot. Bonds5

About 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide

4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide (PubChem CID 6448613) has the molecular formula C14H24INO2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide.

Molecular Properties

Compound Name4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide
PubChem CID6448613
Molecular FormulaC14H24INO2
Molecular Weight365.26 g/mol
Exact Mass365.09
IUPAC Name4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide
SMILESCCCCO/C=C/C#CC[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C14H24NO2.HI/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15;/h7,12H,3-4,8-11,13-14H2,1-2H3;1H/q+1;/p-1/b12-7+;
InChIKeyXIDQSGZTLPKJRH-RRAJOLSVSA-M
XLogP-1.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide?
The IUPAC name of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide (CID 6448613) is 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide.
What is the SMILES notation for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide?
The canonical SMILES for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide is CCCCO/C=C/C#CC[N+]1(C)CCOCC1.[I-].
What is the InChIKey of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide?
The InChIKey is XIDQSGZTLPKJRH-RRAJOLSVSA-M. The full InChI is InChI=1S/C14H24NO2.HI/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15;/h7,12H,3-4,8-11,13-14H2,1-2H3;1H/q+1;/p-1/b12-7+;.
What are the key properties of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide?
4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide has a molecular weight of 365.26 g/mol, XLogP of -1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium iodide is sourced from PubChem (CID 6448613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).