2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride

C9H19Cl2NO — CID 67710637

IUPAC2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride
SMILESCCC[N+]1(C)CCCCC1(O)Cl.[Cl-]
InChIInChI=1S/C9H19ClNO.ClH/c1-3-7-11(2)8-5-4-6-9(11,10)12;/h12H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyZEGAOUSTOOWIIV-UHFFFAOYSA-M
MW228.16 g/mol
LogP-1.08
Rot. Bonds2

About 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride

2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride (PubChem CID 67710637) has the molecular formula C9H19Cl2NO and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride.

Molecular Properties

Compound Name2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride
PubChem CID67710637
Molecular FormulaC9H19Cl2NO
Molecular Weight228.16 g/mol
Exact Mass227.08
IUPAC Name2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride
SMILESCCC[N+]1(C)CCCCC1(O)Cl.[Cl-]
InChIInChI=1S/C9H19ClNO.ClH/c1-3-7-11(2)8-5-4-6-9(11,10)12;/h12H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyZEGAOUSTOOWIIV-UHFFFAOYSA-M
XLogP-1.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride?
The IUPAC name of 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride (CID 67710637) is 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride.
What is the SMILES notation for 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride?
The canonical SMILES for 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride is CCC[N+]1(C)CCCCC1(O)Cl.[Cl-].
What is the InChIKey of 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride?
The InChIKey is ZEGAOUSTOOWIIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19ClNO.ClH/c1-3-7-11(2)8-5-4-6-9(11,10)12;/h12H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride?
2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride has a molecular weight of 228.16 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-1-propylpiperidin-1-ium-2-ol chloride is sourced from PubChem (CID 67710637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).