(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol

C10H20NO+ — CID 7320636

IUPAC(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@@]1(O)CC[NH+](C)C[C@@H]1C
InChIInChI=1S/C10H19NO/c1-4-5-10(12)6-7-11(3)8-9(10)2/h4,9,12H,1,5-8H2,2-3H3/p+1/t9-,10+/m0/s1
InChIKeyMPESFAHJDPBCSL-VHSXEESVSA-O
MW170.28 g/mol
LogP-0.15
Rot. Bonds2

About (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol

(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol (PubChem CID 7320636) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol
PubChem CID7320636
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@@]1(O)CC[NH+](C)C[C@@H]1C
InChIInChI=1S/C10H19NO/c1-4-5-10(12)6-7-11(3)8-9(10)2/h4,9,12H,1,5-8H2,2-3H3/p+1/t9-,10+/m0/s1
InChIKeyMPESFAHJDPBCSL-VHSXEESVSA-O
XLogP-0.15
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The IUPAC name of (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol (CID 7320636) is (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol.
What is the SMILES notation for (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The canonical SMILES for (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol is C=CC[C@@]1(O)CC[NH+](C)C[C@@H]1C.
What is the InChIKey of (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The InChIKey is MPESFAHJDPBCSL-VHSXEESVSA-O. The full InChI is InChI=1S/C10H19NO/c1-4-5-10(12)6-7-11(3)8-9(10)2/h4,9,12H,1,5-8H2,2-3H3/p+1/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol?
(3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol has a molecular weight of 170.28 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3-dimethyl-4-prop-2-enylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7320636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).