(2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol

C23H42NO+ — CID 15748169

About (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol

(2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol (PubChem CID 15748169) has the molecular formula C23H42NO+ and a molecular weight of 348.60 g/mol. Its IUPAC name is (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol.

Molecular Properties

• Compound Name: (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol
• PubChem CID: 15748169
• Molecular Formula: C23H42NO+
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.33
• IUPAC Name: (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1C[C@@H](O)CC[N+]1(C)C
• InChI: InChI=1S/C23H42NO/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22-18-23(25)16-17-24(22,5)6/h10,12,14,22-23,25H,7-9,11,13,15-18H2,1-6H3/q+1/b20-12+,21-14+/t22-,23-/m0/s1
• InChIKey: AGKVENVWHZOJBH-PFZPXMGDSA-N
• XLogP: 5.79
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol?

The IUPAC name of (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol (CID 15748169) is (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol.

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

The canonical SMILES for (2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol is CC(C)=CCC/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)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol?

The InChIKey is AGKVENVWHZOJBH-PFZPXMGDSA-N. The full InChI is InChI=1S/C23H42NO/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22-18-23(25)16-17-24(22,5)6/h10,12,14,22-23,25H,7-9,11,13,15-18H2,1-6H3/q+1/b20-12+,21-14+/t22-,23-/m0/s1.

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

(2S,4S)-1,1-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol has a molecular weight of 348.60 g/mol, XLogP of 5.79, 9 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)-4,8,12-trimethyltrideca-3,7,11-trienyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 15748169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).