1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide

C15H33INO4P — CID 3056453

IUPAC1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide
SMILESCC(C)OP(=O)(OC(C)C)OC(C)C[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C15H33NO4P.HI/c1-13(2)18-21(17,19-14(3)4)20-15(5)12-16(6)10-8-7-9-11-16;/h13-15H,7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyLDNQWCAMESYNJO-UHFFFAOYSA-M
MW449.31 g/mol
LogP0.98
Rot. Bonds8

About 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide

1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide (PubChem CID 3056453) has the molecular formula C15H33INO4P and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide.

Molecular Properties

Compound Name1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide
PubChem CID3056453
Molecular FormulaC15H33INO4P
Molecular Weight449.31 g/mol
Exact Mass449.12
IUPAC Name1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide
SMILESCC(C)OP(=O)(OC(C)C)OC(C)C[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C15H33NO4P.HI/c1-13(2)18-21(17,19-14(3)4)20-15(5)12-16(6)10-8-7-9-11-16;/h13-15H,7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyLDNQWCAMESYNJO-UHFFFAOYSA-M
XLogP0.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide?
The IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide (CID 3056453) is 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide.
What is the SMILES notation for 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide?
The canonical SMILES for 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide is CC(C)OP(=O)(OC(C)C)OC(C)C[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide?
The InChIKey is LDNQWCAMESYNJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33NO4P.HI/c1-13(2)18-21(17,19-14(3)4)20-15(5)12-16(6)10-8-7-9-11-16;/h13-15H,7-12H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide?
1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide has a molecular weight of 449.31 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide is sourced from PubChem (CID 3056453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).