(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 iodide

C30H54INO — CID 10053781

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 iodide

(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 iodide (PubChem CID 10053781) has the molecular formula C30H54INO and a molecular weight of 571.67 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 iodide.

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 iodide
• PubChem CID: 10053781
• Molecular Formula: C30H54INO
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.33
• 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 iodide
• 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.[I-]
• InChI: InChI=1S/C30H54NO.HI/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;1H/q+1;/p-1/b25-15+,26-19+,27-16+;/t28-,29-;/m0./s1
• InChIKey: AYICQMUTTICOFK-AKCYXQGBSA-M
• XLogP: 5.15
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.15
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': 'iodine', '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 iodide?

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 iodide (CID 10053781) 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 iodide.

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 iodide?

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 iodide 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.[I-].

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 iodide?

The InChIKey is AYICQMUTTICOFK-AKCYXQGBSA-M. The full InChI is InChI=1S/C30H54NO.HI/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;1H/q+1;/p-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 iodide?

(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 iodide has a molecular weight of 571.67 g/mol, XLogP of 5.15, 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 iodide is sourced from PubChem (CID 10053781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).