2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide

C14H31INO4P — CID 3056449

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide
SMILESCCCOP(=O)(OCCC)OCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C14H31NO4P.HI/c1-4-12-17-20(16,18-13-5-2)19-14-11-15(3)9-7-6-8-10-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyXOJXLOAQBMTGJD-UHFFFAOYSA-M
MW435.28 g/mol
LogP0.60
Rot. Bonds10

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide

2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide (PubChem CID 3056449) has the molecular formula C14H31INO4P and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide
PubChem CID3056449
Molecular FormulaC14H31INO4P
Molecular Weight435.28 g/mol
Exact Mass435.10
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide
SMILESCCCOP(=O)(OCCC)OCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C14H31NO4P.HI/c1-4-12-17-20(16,18-13-5-2)19-14-11-15(3)9-7-6-8-10-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyXOJXLOAQBMTGJD-UHFFFAOYSA-M
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 199791
CID 199791
CID 204164
CID 204164
CID 204165
CID 204165
CID 204166
CID 204166
CID 204167
CID 204167
CID 205380
CID 205380
CID 205381
CID 205381
CID 3056453
CID 3056453
CID 305865
CID 305865
CID 120288
CID 120288
CID 3054405
CID 3054405
CID 24841611
CID 24841611

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide (CID 3056449) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide is CCCOP(=O)(OCCC)OCC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide?
The InChIKey is XOJXLOAQBMTGJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO4P.HI/c1-4-12-17-20(16,18-13-5-2)19-14-11-15(3)9-7-6-8-10-15;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide?
2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide has a molecular weight of 435.28 g/mol, XLogP of 0.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl dipropyl phosphate iodide is sourced from PubChem (CID 3056449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).