6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol

C39H56NO2+ — CID 123890741

About 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol

6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol (PubChem CID 123890741) has the molecular formula C39H56NO2+ and a molecular weight of 570.88 g/mol. Its IUPAC name is 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol.

Molecular Properties

• Compound Name: 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol
• PubChem CID: 123890741
• Molecular Formula: C39H56NO2+
• Molecular Weight: 570.88 g/mol
• Exact Mass: 570.43
• IUPAC Name: 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol
• SMILES: CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)C[N+]1(C)C
• InChI: InChI=1S/C39H56NO2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/q+1
• InChIKey: GEXZZVUZUQAACR-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol?

The IUPAC name of 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol (CID 123890741) is 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol.

What is the SMILES notation for 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol?

The canonical SMILES for 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol is CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)C[N+]1(C)C.

What is the InChIKey of 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol?

The InChIKey is GEXZZVUZUQAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56NO2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/q+1.

What are the key properties of 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol?

6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol has a molecular weight of 570.88 g/mol, XLogP of 9.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol is sourced from PubChem (CID 123890741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).