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

C30H54NO+ — CID 10053782

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

(2S,4S)-1,1,3,3-tetramethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol (PubChem CID 10053782) has the molecular formula C30H54NO+ and a molecular weight of 444.77 g/mol. Its IUPAC name is (2S,4S)-1,1,3,3-tetramethyl-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)-1,1,3,3-tetramethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol
• PubChem CID: 10053782
• Molecular Formula: C30H54NO+
• Molecular Weight: 444.77 g/mol
• Exact Mass: 444.42
• IUPAC Name: (2S,4S)-1,1,3,3-tetramethyl-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)(C)[C@@H](O)CC[N+]1(C)C
• InChI: InChI=1S/C30H54NO/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-21-28-30(6,7)29(32)22-23-31(28,8)9/h14-16,19,28-29,32H,10-13,17-18,20-23H2,1-9H3/q+1/b25-15+,26-19+,27-16+/t28-,29-/m0/s1
• InChIKey: QVHKKQSZCSBHRJ-XAWSBZSWSA-N
• XLogP: 8.15
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.77
LogP ≤ 5	8.15
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)-1,1,3,3-tetramethyl-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)-1,1,3,3-tetramethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol (CID 10053782) is (2S,4S)-1,1,3,3-tetramethyl-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)-1,1,3,3-tetramethyl-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)-1,1,3,3-tetramethyl-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)(C)[C@@H](O)CC[N+]1(C)C.

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

The InChIKey is QVHKKQSZCSBHRJ-XAWSBZSWSA-N. The full InChI is InChI=1S/C30H54NO/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-21-28-30(6,7)29(32)22-23-31(28,8)9/h14-16,19,28-29,32H,10-13,17-18,20-23H2,1-9H3/q+1/b25-15+,26-19+,27-16+/t28-,29-/m0/s1.

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

(2S,4S)-1,1,3,3-tetramethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol has a molecular weight of 444.77 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1,1,3,3-tetramethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 10053782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).