1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide

C16H28INO2 — CID 2833042

IUPAC1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide
SMILESCCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C16H28NO2.HI/c1-2-10-17(12-14-19-15-13-17)11-6-9-16(18)7-4-3-5-8-16;/h18H,2-5,7-8,10-15H2,1H3;1H/q+1;/p-1
InChIKeyMIRRRBAODITVAY-UHFFFAOYSA-M
MW393.31 g/mol
LogP-1.05
Rot. Bonds3

About 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide

1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide (PubChem CID 2833042) has the molecular formula C16H28INO2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide.

Molecular Properties

Compound Name1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide
PubChem CID2833042
Molecular FormulaC16H28INO2
Molecular Weight393.31 g/mol
Exact Mass393.12
IUPAC Name1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide
SMILESCCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1.[I-]
InChIInChI=1S/C16H28NO2.HI/c1-2-10-17(12-14-19-15-13-17)11-6-9-16(18)7-4-3-5-8-16;/h18H,2-5,7-8,10-15H2,1H3;1H/q+1;/p-1
InChIKeyMIRRRBAODITVAY-UHFFFAOYSA-M
XLogP-1.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide?
The IUPAC name of 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide (CID 2833042) is 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide.
What is the SMILES notation for 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide?
The canonical SMILES for 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide is CCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1.[I-].
What is the InChIKey of 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide?
The InChIKey is MIRRRBAODITVAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO2.HI/c1-2-10-17(12-14-19-15-13-17)11-6-9-16(18)7-4-3-5-8-16;/h18H,2-5,7-8,10-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide?
1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide has a molecular weight of 393.31 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propylmorpholin-4-ium-4-yl)prop-1-ynyl]cyclohexan-1-ol iodide is sourced from PubChem (CID 2833042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).