3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride

C9H19Cl2NO — CID 67710640

IUPAC3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride
SMILESC[N+]1(CCCO)CCCCC1Cl.[Cl-]
InChIInChI=1S/C9H19ClNO.ClH/c1-11(7-4-8-12)6-3-2-5-9(11)10;/h9,12H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyMSSLRQCWXJZJRH-UHFFFAOYSA-M
MW228.16 g/mol
LogP-1.43
Rot. Bonds3

About 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride

3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride (PubChem CID 67710640) has the molecular formula C9H19Cl2NO and a molecular weight of 228.16 g/mol. Its IUPAC name is 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride.

Molecular Properties

Compound Name3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride
PubChem CID67710640
Molecular FormulaC9H19Cl2NO
Molecular Weight228.16 g/mol
Exact Mass227.08
IUPAC Name3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride
SMILESC[N+]1(CCCO)CCCCC1Cl.[Cl-]
InChIInChI=1S/C9H19ClNO.ClH/c1-11(7-4-8-12)6-3-2-5-9(11)10;/h9,12H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyMSSLRQCWXJZJRH-UHFFFAOYSA-M
XLogP-1.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.43
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 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride?
The IUPAC name of 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride (CID 67710640) is 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride.
What is the SMILES notation for 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride?
The canonical SMILES for 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride is C[N+]1(CCCO)CCCCC1Cl.[Cl-].
What is the InChIKey of 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride?
The InChIKey is MSSLRQCWXJZJRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19ClNO.ClH/c1-11(7-4-8-12)6-3-2-5-9(11)10;/h9,12H,2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride?
3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride has a molecular weight of 228.16 g/mol, XLogP of -1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1-methylpiperidin-1-ium-1-yl)propan-1-ol chloride is sourced from PubChem (CID 67710640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).