1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride

C18H28ClNO — CID 157205545

IUPAC1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1OC=[N+]1CCCCC1.[Cl-]
InChIInChI=1S/C18H28NO.ClH/c1-14(2)16-9-8-10-17(15(3)4)18(16)20-13-19-11-6-5-7-12-19;/h8-10,13-15H,5-7,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyUMECEUSICCKGNB-UHFFFAOYSA-M
MW309.88 g/mol
LogP1.54
Rot. Bonds4

About 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride

1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride (PubChem CID 157205545) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride
PubChem CID157205545
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1OC=[N+]1CCCCC1.[Cl-]
InChIInChI=1S/C18H28NO.ClH/c1-14(2)16-9-8-10-17(15(3)4)18(16)20-13-19-11-6-5-7-12-19;/h8-10,13-15H,5-7,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyUMECEUSICCKGNB-UHFFFAOYSA-M
XLogP1.54
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride?
The IUPAC name of 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride (CID 157205545) is 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride.
What is the SMILES notation for 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride?
The canonical SMILES for 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride is CC(C)c1cccc(C(C)C)c1OC=[N+]1CCCCC1.[Cl-].
What is the InChIKey of 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride?
The InChIKey is UMECEUSICCKGNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28NO.ClH/c1-14(2)16-9-8-10-17(15(3)4)18(16)20-13-19-11-6-5-7-12-19;/h8-10,13-15H,5-7,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride?
1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride has a molecular weight of 309.88 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-di(propan-2-yl)phenoxy]methylidene]piperidin-1-ium chloride is sourced from PubChem (CID 157205545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).