(2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol

C28H50NO+ — CID 15748171

About (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol

(2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol (PubChem CID 15748171) has the molecular formula C28H50NO+ and a molecular weight of 416.71 g/mol. Its IUPAC name is (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol.

Molecular Properties

• Compound Name: (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol
• PubChem CID: 15748171
• Molecular Formula: C28H50NO+
• Molecular Weight: 416.71 g/mol
• Exact Mass: 416.39
• IUPAC Name: (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1C[C@@H](O)CC[N+]1(C)C
• InChI: InChI=1S/C28H50NO/c1-23(2)12-10-15-25(4)17-11-16-24(3)13-8-9-14-26(5)18-19-27-22-28(30)20-21-29(27,6)7/h12-14,17,27-28,30H,8-11,15-16,18-22H2,1-7H3/q+1/b24-13+,25-17+,26-14+/t27-,28-/m0/s1
• InChIKey: CGTMXCJLKBSRFP-WHVOIROWSA-N
• XLogP: 7.51
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.71
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol?

The IUPAC name of (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol (CID 15748171) is (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol.

What is the SMILES notation for (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol?

The canonical SMILES for (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1C[C@@H](O)CC[N+]1(C)C.

What is the InChIKey of (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol?

The InChIKey is CGTMXCJLKBSRFP-WHVOIROWSA-N. The full InChI is InChI=1S/C28H50NO/c1-23(2)12-10-15-25(4)17-11-16-24(3)13-8-9-14-26(5)18-19-27-22-28(30)20-21-29(27,6)7/h12-14,17,27-28,30H,8-11,15-16,18-22H2,1-7H3/q+1/b24-13+,25-17+,26-14+/t27-,28-/m0/s1.

What are the key properties of (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol?

(2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol has a molecular weight of 416.71 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1,1-dimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 15748171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).