1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol

C14H28NO+ — CID 6943186

IUPAC1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
SMILESCC(C)=CCC[C@H](C)C[NH+]1CCC(O)CC1
InChIInChI=1S/C14H27NO/c1-12(2)5-4-6-13(3)11-15-9-7-14(16)8-10-15/h5,13-14,16H,4,6-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyBTYHNTIOIKYUEK-ZDUSSCGKSA-O
MW226.38 g/mol
LogP1.41
Rot. Bonds5

About 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol

1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol (PubChem CID 6943186) has the molecular formula C14H28NO+ and a molecular weight of 226.38 g/mol. Its IUPAC name is 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
PubChem CID6943186
Molecular FormulaC14H28NO+
Molecular Weight226.38 g/mol
Exact Mass226.22
IUPAC Name1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol
SMILESCC(C)=CCC[C@H](C)C[NH+]1CCC(O)CC1
InChIInChI=1S/C14H27NO/c1-12(2)5-4-6-13(3)11-15-9-7-14(16)8-10-15/h5,13-14,16H,4,6-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyBTYHNTIOIKYUEK-ZDUSSCGKSA-O
XLogP1.41
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 51.41
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 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol?
The IUPAC name of 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol (CID 6943186) is 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol.
What is the SMILES notation for 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol?
The canonical SMILES for 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol is CC(C)=CCC[C@H](C)C[NH+]1CCC(O)CC1.
What is the InChIKey of 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol?
The InChIKey is BTYHNTIOIKYUEK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H27NO/c1-12(2)5-4-6-13(3)11-15-9-7-14(16)8-10-15/h5,13-14,16H,4,6-11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol?
1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol has a molecular weight of 226.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 6943186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).