(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol

C17H29NO2 — CID 71578971

IUPAC(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N+]1(C)[O-]
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+,18?/m0/s1
InChIKeyLZZRCKFXUQNNGN-HXHJOQRJSA-N
MW279.42 g/mol
LogP3.70
Rot. Bonds6

About (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol (PubChem CID 71578971) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol.

Molecular Properties

Compound Name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol
PubChem CID71578971
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol
SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N+]1(C)[O-]
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+,18?/m0/s1
InChIKeyLZZRCKFXUQNNGN-HXHJOQRJSA-N
XLogP3.70
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol?
The IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol (CID 71578971) is (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol.
What is the SMILES notation for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol?
The canonical SMILES for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol is CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N+]1(C)[O-].
What is the InChIKey of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol?
The InChIKey is LZZRCKFXUQNNGN-HXHJOQRJSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+,18?/m0/s1.
What are the key properties of (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol?
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol has a molecular weight of 279.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethyl-1-oxidopiperidin-1-ium-3-ol is sourced from PubChem (CID 71578971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).