(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride

C8H18ClNO — CID 11126847

IUPAC(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride
SMILESCCC[C@H]1CC[C@H](O)C[NH2+]1.[Cl-]
InChIInChI=1S/C8H17NO.ClH/c1-2-3-7-4-5-8(10)6-9-7;/h7-10H,2-6H2,1H3;1H/t7-,8-;/m0./s1
InChIKeyXTHXKHDDHDEPJV-WSZWBAFRSA-N
MW179.69 g/mol
LogP-3.12
Rot. Bonds2

About (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride

(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride (PubChem CID 11126847) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride.

Molecular Properties

Compound Name(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride
PubChem CID11126847
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride
SMILESCCC[C@H]1CC[C@H](O)C[NH2+]1.[Cl-]
InChIInChI=1S/C8H17NO.ClH/c1-2-3-7-4-5-8(10)6-9-7;/h7-10H,2-6H2,1H3;1H/t7-,8-;/m0./s1
InChIKeyXTHXKHDDHDEPJV-WSZWBAFRSA-N
XLogP-3.12
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 5-3.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride?
The IUPAC name of (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride (CID 11126847) is (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride.
What is the SMILES notation for (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride?
The canonical SMILES for (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride is CCC[C@H]1CC[C@H](O)C[NH2+]1.[Cl-].
What is the InChIKey of (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride?
The InChIKey is XTHXKHDDHDEPJV-WSZWBAFRSA-N. The full InChI is InChI=1S/C8H17NO.ClH/c1-2-3-7-4-5-8(10)6-9-7;/h7-10H,2-6H2,1H3;1H/t7-,8-;/m0./s1.
What are the key properties of (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride?
(3S,6S)-6-propylpiperidin-1-ium-3-ol chloride has a molecular weight of 179.69 g/mol, XLogP of -3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-propylpiperidin-1-ium-3-ol chloride is sourced from PubChem (CID 11126847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).